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

Systemtic Name: N-(3-methylphenyl)-2-[2-oxidanylidene-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]sulfanyl-ethanamide Openeye Name: N-(m-tolyl)-2-[2-oxo-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]sulfanyl-acetamide CAS Name: N-(3-methylphenyl)-2-[[2-oxo-2-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]ethyl]thio]acetamide IUPAC Name: N-(3-methylphenyl)-2-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]sulfanylacetamide Traditional Name: 2-[[2-keto-2-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]ethyl]thio]-N-(m-tolyl)acetamide Formula: C21H27N4O2S+ MolecularWeight: 399.52968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)CSCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)CSCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C21H26N4O2S/c1-17-3-2-4-19(13-17)23-20(26)15-28-16-21(27)25-11-9-24(10-12-25)14-18-5-7-22-8-6-18/h2-8,13H,9-12,14-16H2,1H3,(H,23,26)/p+1