Basic Red 18 ion - ≥95% , CAS No.14097-03-1

CAS: 14097-03-1 Cat. No.: B1053481 Molecular Weight: 390.900 EC Number: 237-946-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC[N+](C)(C)C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: 2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium
• InChIKey: TZXATTMVGZDPHM-UHFFFAOYSA-N
• INCHI: 1S/C19H25ClN5O2/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20/h6-11,14H,5,12-13H2,1-4H3/q+1
• Molecular Weight: 390.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Tetraalkylammonium salts Azo compounds Organic oxoazanium compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitro compound - Azo compound - Tertiary amine - C-nitro compound - Organic oxoazanium - Organic oxygen compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
• 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: 390.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 390.17 Da
• Monoisotopic Mass: 390.17 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 1
• Complexity: 497.000
• 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