Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 12:57:57 UTC |
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Update Date | 2016-11-09 01:23:18 UTC |
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Accession Number | CHEM045235 |
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Identification |
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Common Name | 4,4'-bis[(4-anilino-6-morpholino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate |
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Class | Small Molecule |
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Description | |
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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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Tinopal, disodium salt | MeSH | 4,4'-Bis((4-anilino-6-morpholino- 1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonate disodium salt | MeSH | DADM | MeSH | Tinopal, disodium salt, (e)-isomer | MeSH | Tinopal | MeSH |
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Chemical Formula | C40H40N12O8S2 |
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Average Molecular Mass | 880.960 g/mol |
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Monoisotopic Mass | 880.253 g/mol |
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CAS Registry Number | 24231-46-7 |
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IUPAC Name | 5-{[6-(morpholin-4-yl)-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(4-{[6-(morpholin-4-yl)-4-(phenylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid |
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Traditional Name | 5-{[4-(morpholin-4-yl)-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-[(E)-2-(4-{[4-(morpholin-4-yl)-6-(phenylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzenesulfonic acid |
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SMILES | [H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N1CCOCC1)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N1CCOCC1)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+ |
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InChI Key | YGUMVDWOQQJBGA-VAWYXSNFSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Sulfonated stilbenes |
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Direct Parent | Sulfonated stilbenes |
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Alternative Parents | |
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Substituents | - Sulfonated stilbene
- Benzenesulfonate
- 1-sulfo,2-unsubstituted aromatic compound
- Benzenesulfonyl group
- Arylsulfonic acid or derivatives
- Styrene
- Aniline or substituted anilines
- Dialkylarylamine
- Amino-1,3,5-triazine
- Aminotriazine
- Morpholine
- Oxazinane
- 1,3,5-triazine
- Benzenoid
- Triazine
- Monocyclic benzene moiety
- Organosulfonic acid
- Heteroaromatic compound
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Dialkyl ether
- Ether
- Oxacycle
- Secondary amine
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000200190-9ede5dbd59cf4ee28497 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0013910730-31ef4467d55906fd4aba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7j-0255720920-9002d40120a6b7530aa0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3010001190-78f96141c54510e66048 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ca-9330005370-c4e8a0bf67974efd9de1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9120003330-330ce47417933a179da7 | Spectrum |
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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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| Not Available |
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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 | 5750263 |
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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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