1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyridin-2-ylsulfanyl-ethanone

Systemtic Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyridin-2-ylsulfanyl-ethanone Openeye Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]-2-(2-pyridylsulfanyl)ethanone CAS Name: 1-[(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-(2-pyridinylthio)ethanone IUPAC Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone Traditional Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]-2-(2-pyridylthio)ethanone Formula: C23H31N4OS+ MolecularWeight: 411.58344

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)C(=O)CSC4=CC=CC=N4

Isomeric SMILES

CC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)C(=O)CSC4=CC=CC=N4

InChI

InChI=1S/C23H30N4OS/c1-19-7-2-3-9-21(19)26-15-13-25(14-16-26)20-8-6-12-27(17-20)23(28)18-29-22-10-4-5-11-24-22/h2-5,7,9-11,20H,6,8,12-18H2,1H3/p+1/t20-/m0/s1