Molecule ID: 16953

IUPAC Name: 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline;chloride

Description: The molecule is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.

SMILES: Cc1ccc2c(c1)SC(=C1C=CC(=[N+](C)C)C=C1)N2C.[Cl-]

SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Ring1][#C][C].[Cl-1]

InChI: InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1

Molecular Properties:
- Polar Surface Area: 35.4 Ų
- LogP: nan