Pigment Yellow 194 , CAS No.82199-12-0

CAS: 82199-12-0 Cat. No.: P1015422 EC Number: 279-914-9 PubChem CID: 174265

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3OC
• IUPAC Name: 2-[(2-methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
• InChIKey: BWCSCOGVOJAQRL-UHFFFAOYSA-N
• INCHI: 1S/C18H17N5O4/c1-10(24)16(23-22-13-5-3-4-6-15(13)27-2)17(25)19-11-7-8-12-14(9-11)21-18(26)20-12/h3-9,16H,1-2H3,(H,19,25)(H2,20,21,26)
• Isomeric SMILES: CC(=O)C(C(=O)NC1=CC2=C(C=C1)NC(=O)N2)N=NC3=CC=CC=C3OC
• Alternate CAS: 82199-12-0
• PubChem CID: 174265

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Benzimidazoles Methoxyanilines Anisoles Phenoxy compounds N-arylamides Methoxybenzenes Alkyl aryl ethers 1,3-dicarbonyl compounds Fatty amides Heteroaromatic compounds Imidazoles Ureas Secondary carboxylic acid amides Azo compounds Ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Benzimidazole - Methoxyaniline - Phenoxy compound - Anisole - N-arylamide - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Fatty acyl - Fatty amide - Benzenoid - Imidazole - Heteroaromatic compound - Azole - Azo compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Urea - Organic 1,3-dipolar compound - Organoheterocyclic compound - Ether - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 367.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 367.128 Da
• Monoisotopic Mass: 367.128 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 611.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1