Orange Astrazon R , CAS No.4657-00-5

CAS: 4657-00-5 Cat. No.: O1054872 Número EC: 225-097-9 PubChem CID: 135747272

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C)C.[Cl-]
• IUPAC Name: 1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium;chloride
• InChIKey: LORKUZBPMQEQET-UHFFFAOYSA-M
• INCHI: 1S/C28H27N2.ClH/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20;/h5-19H,1-4H3;1H/q+1;/p-1
• Isómeros SMILES: CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C)C.[Cl-]
• CAS alternativo: 4657-00-5
• PubChem CID: 135747272

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles N-alkylindoles 3-alkylindoles N-methylpyrroles Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - N-alkylindole - 3-alkylindole - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic chloride salt - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 391.500 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 391.217 Da
• Monoisotopic Mass: 391.217 Da
• Topological Polar Surface Area: 7.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 1
• Complexity: 683.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1