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

Systemtic Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanyl-ethanone Openeye Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]-2-pyrimidin-2-ylsulfanyl-ethanone CAS Name: 1-[(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-(2-pyrimidinylthio)ethanone IUPAC Name: 1-[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone Traditional Name: 1-[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]-2-(2-pyrimidylthio)ethanone Formula: C22H30N5OS+ MolecularWeight: 412.5715

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5OS/c1-18-6-2-3-8-20(18)26-14-12-25(13-15-26)19-7-4-11-27(16-19)21(28)17-29-22-23-9-5-10-24-22/h2-3,5-6,8-10,19H,4,7,11-17H2,1H3/p+1/t19-/m0/s1