2-[(4-aminophenyl)azo]-1， 3-dimethyl-1H-imidazolium chloride - ≥98% , CAS No.97404-02-9

CAS: 97404-02-9 Cat. No.: A769313 EC Number: 306-764-4 PubChem CID: 9881454

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=C[N+](=C1N=NC2=CC=C(C=C2)N)C.[Cl-]
• IUPAC Name: 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]aniline;chloride
• InChIKey: KEVCVWPVGPWWOI-UHFFFAOYSA-N
• INCHI: 1S/C11H13N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,12H,1-2H3;1H
• Isomeric SMILES: CN1C=C[N+](=C1N=NC2=CC=C(C=C2)N)C.[Cl-]
• Alternate CAS: 97404-02-9,1016649-32-3
• PubChem CID: 9881454

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Primary amines Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Azo compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organic salt - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Organic chloride salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 251.710 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 251.094 Da
• Monoisotopic Mass: 251.094 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 237.000
• 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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