N-propan-2-yl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]sulfanyl-ethanamide

Systemtic Name: N-propan-2-yl-2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]sulfanyl-ethanamide Openeye Name: N-isopropyl-2-[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-acetamide CAS Name: 2-[[2-[oxo-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]phenyl]thio]-N-propan-2-ylacetamide IUPAC Name: N-propan-2-yl-2-[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide Traditional Name: N-isopropyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]thio]acetamide Formula: C21H27N4O2S+ MolecularWeight: 399.52968

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)CSC1=CC=CC=C1C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC(C)NC(=O)CSC1=CC=CC=C1C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C21H26N4O2S/c1-16(2)23-20(26)15-28-18-8-4-3-7-17(18)21(27)25-13-11-24(12-14-25)19-9-5-6-10-22-19/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1