N-(3-methylphenyl)-2-[2-oxidanylidene-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanyl-ethanamide

Systemtic Name: N-(3-methylphenyl)-2-[2-oxidanylidene-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanyl-ethanamide Openeye Name: N-(m-tolyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanyl-acetamide CAS Name: N-(3-methylphenyl)-2-[[2-oxo-2-[4-(4-pyridin-1-iumyl)-1-piperazinyl]ethyl]thio]acetamide IUPAC Name: N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide Traditional Name: 2-[[2-keto-2-(4-pyridin-1-ium-4-ylpiperazino)ethyl]thio]-N-(m-tolyl)acetamide Formula: C20H25N4O2S+ MolecularWeight: 385.5031

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)CSCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)CSCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3

InChI

InChI=1S/C20H24N4O2S/c1-16-3-2-4-17(13-16)22-19(25)14-27-15-20(26)24-11-9-23(10-12-24)18-5-7-21-8-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)/p+1