| Canonical Smiles | C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.[Na+].[Na+] |
|---|---|
| IUPAC Name | disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate |
| InChIKey | CKMOQBVBEGCJGW-UHFFFAOYSA-L |
| INCHI | 1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;2*+1/p-2 |
| Isomeric SMILES | C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.[Na+].[Na+] |
| Molecular Weight | 355.3022299 |
| Reaxy-Rn | 57193597 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57193597&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azobenzenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azobenzenes |
| Alternative Parents | Beta amino acids and derivatives Salicylic acids Benzamides Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary carboxylic acid amides Azo compounds Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Azobenzene - Beta amino acid or derivatives - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxamide group - Carboxylic acid salt - Azo compound - Secondary carboxylic acid amide - Organic alkali metal salt - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic salt - Organic sodium salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 401.280 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 401.06 Da |
| Monoisotopic Mass | 401.06 Da |
| Topological Polar Surface Area | 154.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 539.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
