2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone

Systemtic Name: 2-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbonylphenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone Openeye Name: 2-[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone CAS Name: 2-[[2-[oxo-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]phenyl]thio]-1-(1-pyrrolidinyl)ethanone IUPAC Name: 2-[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone Traditional Name: 2-[[2-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)phenyl]thio]-1-pyrrolidino-ethanone Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H26N4O2S/c27-21(25-11-5-6-12-25)17-29-19-8-2-1-7-18(19)22(28)26-15-13-24(14-16-26)20-9-3-4-10-23-20/h1-4,7-10H,5-6,11-17H2/p+1