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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-hexyl-6-methyl-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-hexyl-6-methyl-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-hexyl-6-methyl-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-hexyl-6-methyl-1H-pyrimidin-4-one Traditional Name: 5-hexyl-6-methyl-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-4-one Formula: C23H33N4O3+ MolecularWeight: 413.53312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCCCCCC1=C(NC(=NC1=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C23H32N4O3/c1-3-4-5-6-7-19-17(2)24-23(25-22(19)28)27-12-10-26(11-13-27)15-18-8-9-20-21(14-18)30-16-29-20/h8-9,14H,3-7,10-13,15-16H2,1-2H3,(H,24,25,28)/p+1