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

Systemtic Name: 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methylsulfanyl-1H-pyrimidin-4-one Openeye Name: 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methylsulfanyl-1H-pyrimidin-4-one CAS Name: 6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-2-(methylthio)-1H-pyrimidin-4-one IUPAC Name: 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-2-methylsulfanyl-1H-pyrimidin-4-one Traditional Name: 2-(methylthio)-6-[(4-piperonylpiperazin-1-ium-1-yl)methyl]-1H-pyrimidin-4-one Formula: C18H23N4O3S+ MolecularWeight: 375.46522

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=O)C=C(N1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CSC1=NC(=O)C=C(N1)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H22N4O3S/c1-26-18-19-14(9-17(23)20-18)11-22-6-4-21(5-7-22)10-13-2-3-15-16(8-13)25-12-24-15/h2-3,8-9H,4-7,10-12H2,1H3,(H,19,20,23)/p+1