| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:05:04 UTC |
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| Update Date | 2016-11-09 01:14:00 UTC |
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| Accession Number | CHEM009444 |
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| Identification |
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| Common Name | 2,7-Naphthalenedisulfonic acid, 4-amino-6-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]amino]sulfonyl]phenyl]azo]-5-hydroxy-3-[(4-nitrophenyl)azo]-, potassium sodium salt |
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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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| (3E)-5-Amino-3-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulfamoyl)phenyl]hydrazin-1-ylidene}-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate | Generator | | (3E)-5-Amino-3-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulphamoyl)phenyl]hydrazin-1-ylidene}-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3,4-dihydronaphthalene-2,7-disulphonate | Generator | | (3E)-5-Amino-3-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulphamoyl)phenyl]hydrazin-1-ylidene}-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3,4-dihydronaphthalene-2,7-disulphonic acid | Generator |
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| Chemical Formula | C34H27N11O11S3 |
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| Average Molecular Mass | 861.840 g/mol |
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| Monoisotopic Mass | 861.105 g/mol |
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| CAS Registry Number | 112484-44-3 |
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| IUPAC Name | (3E)-5-amino-3-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulfamoyl)phenyl]hydrazin-1-ylidene}-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid |
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| Traditional Name | (6E)-4-amino-6-{2-[4-({4-[2-(2,4-diaminophenyl)diazen-1-yl]phenyl}sulfamoyl)phenyl]hydrazin-1-ylidene}-3-[2-(4-nitrophenyl)diazen-1-yl]-5-oxonaphthalene-2,7-disulfonic acid |
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| SMILES | NC1=CC(N)=C(C=C1)N=NC1=CC=C(NS(=O)(=O)C2=CC=C(N\N=C3/C(=O)C4=C(N)C(N=NC5=CC=C(C=C5)N(=O)=O)=C(C=C4C=C3S(O)(=O)=O)S(O)(=O)=O)C=C2)C=C1 |
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| InChI Identifier | InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,40,44H,35-37H2,(H,51,52,53)(H,54,55,56)/b41-38?,42-39?,43-33- |
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| InChI Key | PTWIAZOBCJIWLD-DZBBFYDQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Tertiary alcohols |
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| Alternative Parents | |
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| Substituents | - Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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 | splash10-03di-0000000090-cbb037f5238f87be5826 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0000000090-c0d532c895c54ea5b878 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-2730962170-d137045743dd440663a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-7c3f457a0be2331e6d7b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-1000400090-ac7a8ef53bb681830f11 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-003g-1954000000-044dc37dc02f5a18833a | 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 | 9589473 |
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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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