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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-5-pentyl-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-5-pentyl-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-methyl-5-pentyl-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-5-pentyl-1H-pyrimidin-4-one Traditional Name: 5-amyl-6-methyl-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-4-one Formula: C22H31N4O3+ MolecularWeight: 399.50654

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C22H30N4O3/c1-3-4-5-6-18-16(2)23-22(24-21(18)27)26-11-9-25(10-12-26)14-17-7-8-19-20(13-17)29-15-28-19/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,23,24,27)/p+1