N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide

Systemtic Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide Openeye Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide CAS Name: N-hexadecyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-6-sulfonamide IUPAC Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide Traditional Name: N-cetyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-6-sulfonamide Formula: C26H45N2O2S3+ MolecularWeight: 513.8427

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)[N+](=C(S2)SC)C

Isomeric SMILES

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)[N+](=C(S2)SC)C

InChI

InChI=1S/C26H45N2O2S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)33(29,30)23-19-20-24-25(22-23)32-26(31-4)28(24)3/h19-20,22H,5-18,21H2,1-4H3/q+1