Molecule ID: 6438345

IUPAC Name: 4-methylbenzenesulfonate;(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

Description: The molecule is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation.

SMILES: CN1C=CC(=Cc2sc3ccccc3[n+]2C)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1

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

InChI: InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: nan