Molecule ID: 12448

IUPAC Name: 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline

Description: The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an imine and a substituted aniline. It is a conjugate base of a rosanilin(1+).

SMILES: CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N

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

InChI: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3

Molecular Properties:
- Polar Surface Area: 75.9 Ų
- LogP: 3.7