2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-4-one

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(p-tolylsulfanylmethyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-[[(4-methylphenyl)thio]methyl]-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-4-one Traditional Name: 2-(4-piperonylpiperazin-4-ium-1-yl)-6-[(p-tolylthio)methyl]-1H-pyrimidin-4-one Formula: C24H27N4O3S+ MolecularWeight: 451.56118

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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=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(C=C1)SCC2=CC(=O)N=C(N2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H26N4O3S/c1-17-2-5-20(6-3-17)32-15-19-13-23(29)26-24(25-19)28-10-8-27(9-11-28)14-18-4-7-21-22(12-18)31-16-30-21/h2-7,12-13H,8-11,14-16H2,1H3,(H,25,26,29)/p+1