Basic Red 76 , CAS No.68391-30-0

CAS: 68391-30-0 Cat. No.: B1302133 Formule: C₂₀H₂₂ClN₃O₂ Poids moléculaire: 371.87 Numéro CE: 269-941-4 PubChem CID: 110099

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Specifications

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Noms et identifiants

• Sourires canoniques: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=C2N=NC3=CC=CC=C3OC)O.[Cl-]
• IUPAC Name: [7-hydroxy-8-[(2-methoxyphenyl)diazenyl]naphthalen-2-yl]-trimethylazanium;chloride
• InChIKey: HSWXSHNPRUMJKI-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O2.ClH/c1-23(2,3)15-11-9-14-10-12-18(24)20(16(14)13-15)22-21-17-7-5-6-8-19(17)25-4;/h5-13H,1-4H3;1H
• Isomères SMILES: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=C2N=NC3=CC=CC=C3OC)O.[Cl-]
• PubChem CID: 110099
• Poids moléculaire: 371.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Methoxyanilines Phenylhydrazines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Cyclic ketones Hydrazones Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Methoxyaniline - Anisole - Phenol ether - Phenylhydrazine - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Cyclic ketone - Ketone - Ether - Hydrazone - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic zwitterion - Organic salt - Carbonyl group - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 371.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 371.14 Da
• Monoisotopic Mass: 371.14 Da
• Topological Polar Surface Area: 54.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 462.000
• 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: 2

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