N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide

Systemtic Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide Openeye Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide CAS Name: N-hexadecyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonamide IUPAC Name: N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide Traditional Name: N-cetyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonamide Formula: C26H45N2O2S3+ MolecularWeight: 513.8427

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)SC(=[N+]2C)SC

Isomeric SMILES

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)SC(=[N+]2C)SC

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)23-19-20-25-24(22-23)28(3)26(31-4)32-25/h19-20,22H,5-18,21H2,1-4H3/q+1