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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one Formula: C22H29N4O3S+ MolecularWeight: 429.55566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H28N4O3S/c1-15-18(16(2)24-22(23-15)30-3)5-7-21(27)26-10-8-25(9-11-26)13-17-4-6-19-20(12-17)29-14-28-19/h4,6,12H,5,7-11,13-14H2,1-3H3/p+1