(2-Carboxyphenyl)-(2-carboxyphenyl)imino-oxidoazanium , CAS No.573-79-5

CAS: 573-79-5 Cat. No.: C1222352 Molecular Weight: 286.24

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)N=[N+](C2=CC=CC=C2C(=O)O)[O-]
• IUPAC Name: (2-carboxyphenyl)-(2-carboxyphenyl)imino-oxidoazanium
• InChIKey: MBUVKGDWMUDLBP-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2O5/c17-13(18)9-5-1-3-7-11(9)15-16(21)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)
• Molecular Weight: 286.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Amino acid - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 286.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 286.059 Da
• Monoisotopic Mass: 286.059 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 437.000
• 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: 1