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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-butyl-6-methyl-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-butyl-6-methyl-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-butyl-6-methyl-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-butyl-6-methyl-1H-pyrimidin-4-one Traditional Name: 5-butyl-6-methyl-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-4-one Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H28N4O3/c1-3-4-5-17-15(2)22-21(23-20(17)26)25-10-8-24(9-11-25)13-16-6-7-18-19(12-16)28-14-27-18/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,22,23,26)/p+1