Molecule ID: 91997555

IUPAC Name: 4-[[4-(dimethylamino)phenyl]-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride

Description: The molecule is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).

SMILES: CN(C)c1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N(C)C)cc2)cc1.Cl

SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1].[Cl]

InChI: InChI=1S/C23H25N3.ClH/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4;/h5-16,24H,1-4H3;1H

Molecular Properties:
- Polar Surface Area: 30.3 Ų
- LogP: nan