Gentian violet cation , CAS No.7438-46-2

CAS: 7438-46-2 Cat. No.: G667795 Molecular Weight: 372.5

Synonyms

Gentian violet cation | Crystal violet cation | Crystal violet ion(1) | methylrosanilinium | crystal violet(1+) | gentian violet(1+) | CHEBI:77181 | crystal violet carbocation | gentian violet carbocation | UNII-3GVJ31T6YY | 3GVJ31T6YY | Hexamethyl pararo

Storage

Room temperature

Specifications

Synonyms

Gentian violet cation | Crystal violet cation | Crystal violet ion(1) | methylrosanilinium | crystal violet(1+) | gentian violet(1+) | CHEBI:77181 | crystal violet carbocation | gentian violet carbocation | UNII-3GVJ31T6YY | 3GVJ31T6YY | Hexamethyl pararo

Storage

Room temperature

Product Properties

• ALogP: 4.9

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
• IUPAC Name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• InChIKey: LGLFFNDHMLKUMI-UHFFFAOYSA-N
• INCHI: 1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
• Molecular Weight: 372.5
• Reaxy-Rn: 1892148
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1892148&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Secondary ketimines Azomethines Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Secondary ketimine - Azomethine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: iminium ion

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

Associated Targets(Human)

DNASE1 Tchem Deoxyribonuclease-1 (1 Activities)

Discover Target: DNASE1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 372.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 372.244 Da
• Monoisotopic Mass: 372.244 Da
• Topological Polar Surface Area: 9.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 1
• Complexity: 542.000
• 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