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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-chlorophenyl)-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-chlorophenyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-(4-chlorophenyl)-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-chlorophenyl)-1H-pyrimidin-4-one Traditional Name: 6-(4-chlorophenyl)-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-4-one Formula: C22H22ClN4O3+ MolecularWeight: 425.88808

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C=C(N4)C5=CC=C(C=C5)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C=C(N4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H21ClN4O3/c23-17-4-2-16(3-5-17)18-12-21(28)25-22(24-18)27-9-7-26(8-10-27)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11-12H,7-10,13-14H2,(H,24,25,28)/p+1