Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:11:27 UTC |
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Update Date | 2016-11-09 01:23:20 UTC |
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Accession Number | CHEM045374 |
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Identification |
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Common Name | 3,3'-[(2,5-dichloro-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-(5-chloro-o-tolyl)benzamide] |
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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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4-Chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({2,5-dichloro-4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]phenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidate | Generator |
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Chemical Formula | C42H32Cl6N8O6 |
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Average Molecular Mass | 957.470 g/mol |
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Monoisotopic Mass | 954.058 g/mol |
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CAS Registry Number | 5580-58-5 |
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IUPAC Name | 4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({2,5-dichloro-4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]phenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzene-1-carboximidic acid |
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Traditional Name | 4-chloro-N-(5-chloro-2-methylphenyl)-3-{2-[1-({2,5-dichloro-4-[2-(2-{2-chloro-5-[(5-chloro-2-methylphenyl)-C-hydroxycarbonimidoyl]phenyl}diazen-1-yl)-3-oxobutanamido]phenyl}carbamoyl)-2-oxopropyl]diazen-1-yl}benzenecarboximidic acid |
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SMILES | CC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(C)C=CC(Cl)=C1)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(C)C=CC(Cl)=C2)C(C)=O)C=C1Cl |
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InChI Identifier | InChI=1S/C42H32Cl6N8O6/c1-19-5-9-25(43)15-31(19)49-39(59)23-7-11-27(45)35(13-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-14-24(8-12-28(36)46)40(60)50-32-16-26(44)10-6-20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62) |
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InChI Key | ADHAFJLXGIAZAN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- Anilide
- 1,4-dichlorobenzene
- N-arylamide
- Halobenzene
- Toluene
- Chlorobenzene
- Aryl chloride
- Fatty amide
- Aryl halide
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- 1,3-dicarbonyl compound
- Secondary carboxylic acid amide
- Azo compound
- Ketone
- Carboxamide group
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | splash10-0a4l-0323002009-fc28b1366d73fc611ff7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0965023133-aa43cead18f26750da78 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-0943101010-6688d04b77d2cc0c8dd1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gvo-0093001004-fd8c8d7ded04316a0a84 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1129011003-280ca3368e33f03aea18 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-1792000000-1b9b71999242117f11e0 | 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 | 110675 |
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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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