Molecule ID: 4139

IUPAC Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium

Description: The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.

SMILES: CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1

SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=S+1][C][Ring1][=N][=C][Ring1][P]

InChI: InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

Molecular Properties:
- Polar Surface Area: 43.9 Ų
- LogP: 2.2