6-[(4-methylphenyl)sulfanylmethyl]-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-1H-pyrimidin-4-one

Systemtic Name: 6-[(4-methylphenyl)sulfanylmethyl]-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]-1H-pyrimidin-4-one Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-(p-tolylsulfanylmethyl)-1H-pyrimidin-4-one CAS Name: 6-[[(4-methylphenyl)thio]methyl]-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-1H-pyrimidin-4-one IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-4-one Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(p-tolylthio)methyl]-1H-pyrimidin-4-one Formula: C23H27N4OS+ MolecularWeight: 407.55168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC2=CC(=O)N=C(N2)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)SCC2=CC(=O)N=C(N2)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H26N4OS/c1-18-7-9-21(10-8-18)29-17-20-15-22(28)25-23(24-20)27-13-11-26(12-14-27)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,24,25,28)/p+1