Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 12:40:30 UTC |
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Update Date | 2016-11-09 01:23:14 UTC |
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Accession Number | CHEM044904 |
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Identification |
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Common Name | 1,3-bis{6-fluoro-4-[1,5-disulfo-4-(3-aminocarbonyl-1-ethyl-6-hydroxy-4-methylpyrid-2-on-5-ylazo)phenyl-2-ylamino]-1,3,5-triazin-2-ylamino}propane lithium |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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3-{[6-({5-[(e)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulphophenyl}imino)-4-fluoro-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(e)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulphophenyl}imino)-6-fluoro-4,5-dihydro-1,3,5-triazin-2-yl]amino}propyl lithium | Generator |
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Chemical Formula | C39H39F2LiN18O18S4 |
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Average Molecular Mass | 1221.030 g/mol |
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Monoisotopic Mass | 1220.170 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-{[6-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-4-fluoro-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxo-1,6-dihydropyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-4,5-dihydro-1,3,5-triazin-2-yl]amino}propyl lithium |
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Traditional Name | 3-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxopyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-3,5-dihydro-1,3,5-triazin-2-ylidene]amino}-1-{[4-({5-[(E)-2-[1-ethyl-2-hydroxy-5-(C-hydroxycarbonimidoyl)-4-methyl-6-oxopyridin-3-yl]diazen-1-yl]-2,4-disulfophenyl}imino)-6-fluoro-5H-1,3,5-triazin-2-yl]amino}propyl lithium |
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SMILES | [Li].CCN1C(O)=C(\N=N\C2=C(C=C(C(=C2)N=C2NC(F)=NC(N2)=NCC[CH]NC2=NC(NC(F)=N2)=NC2=CC(\N=N\C3=C(O)N(CC)C(=O)C(C(O)=N)=C3C)=C(C=C2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(C)=C(C(O)=N)C1=O |
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InChI Identifier | InChI=1S/C39H39F2N18O18S4.Li/c1-5-58-30(62)24(28(42)60)14(3)26(32(58)64)56-54-18-10-16(20(78(66,67)68)12-22(18)80(72,73)74)46-38-50-34(40)48-36(52-38)44-8-7-9-45-37-49-35(41)51-39(53-37)47-17-11-19(23(81(75,76)77)13-21(17)79(69,70)71)55-57-27-15(4)25(29(43)61)31(63)59(6-2)33(27)65;/h8,10-13,64-65H,5-7,9H2,1-4H3,(H2,42,60)(H2,43,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,44,46,48,50,52)(H2,45,47,49,51,53);/b56-54+,57-55+; |
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InChI Key | FXKYPTVTSPPQBE-TWBZJHIHSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 2-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 2-naphthalene sulfonate
- 2-naphthalene sulfonic acid or derivatives
- P-methylbenzenesulfonate
- 1-naphthol
- Benzenesulfonate
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- O-xylene
- Xylene
- Chloro-s-triazine
- 1-hydroxy-4-unsubstituted benzenoid
- Halo-s-triazine
- Toluene
- 1,3,5-triazine
- Triazine
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Azo compound
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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