3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylethanoyl]amino]propyl-dimethyl-azanium

Systemtic Name: 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylethanoyl]amino]propyl-dimethyl-azanium Openeye Name: 3-[1,3-benzothiazol-2-yl-[2-(p-tolylsulfanyl)acetyl]amino]propyl-dimethyl-ammonium CAS Name: 3-[1,3-benzothiazol-2-yl-[2-[(4-methylphenyl)thio]-1-oxoethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium Traditional Name: 3-[1,3-benzothiazol-2-yl-[2-(p-tolylthio)acetyl]amino]propyl-dimethyl-ammonium Formula: C21H26N3OS2+ MolecularWeight: 400.58064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(=O)N(CCC[NH+](C)C)C2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC=C(C=C1)SCC(=O)N(CCC[NH+](C)C)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H25N3OS2/c1-16-9-11-17(12-10-16)26-15-20(25)24(14-6-13-23(2)3)21-22-18-7-4-5-8-19(18)27-21/h4-5,7-12H,6,13-15H2,1-3H3/p+1