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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-isopentyl-6-methyl-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one Traditional Name: 5-isoamyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N4O3/c1-15(2)4-6-18-16(3)23-22(24-21(18)27)26-10-8-25(9-11-26)13-17-5-7-19-20(12-17)29-14-28-19/h5,7,12,15H,4,6,8-11,13-14H2,1-3H3,(H,23,24,27)/p+1