2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenyl-ethanone bromide Openeye Name: 1-phenyl-2-[4-[2-(p-tolylsulfanyl)ethyl]pyridin-1-ium-1-yl]ethanone bromide CAS Name: 2-[4-[2-[(4-methylphenyl)thio]ethyl]-1-pyridin-1-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[4-[2-(4-methylphenyl)sulfanylethyl]pyridin-1-ium-1-yl]-1-phenylethanone bromide Traditional Name: 1-phenyl-2-[4-[2-(p-tolylthio)ethyl]pyridin-1-ium-1-yl]ethanone bromide Formula: C22H22BrNOS MolecularWeight: 428.38518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC2=CC=[N+](C=C2)CC(=O)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)SCCC2=CC=[N+](C=C2)CC(=O)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C22H22NOS.BrH/c1-18-7-9-21(10-8-18)25-16-13-19-11-14-23(15-12-19)17-22(24)20-5-3-2-4-6-20;/h2-12,14-15H,13,16-17H2,1H3;1H/q+1;/p-1