2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-4-olate

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-oxidanylidene-5-(phenylmethyl)-1H-pyrimidin-4-olate Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-benzyl-6-oxo-1H-pyrimidin-4-olate CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-oxo-5-(phenylmethyl)-1H-pyrimidin-4-olate IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-benzyl-6-oxo-1H-pyrimidin-4-olate Traditional Name: 5-benzyl-6-keto-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-4-olate Formula: C23H24N4O4 MolecularWeight: 420.46106

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=C(C(=O)N4)CC5=CC=CC=C5)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=C(C(=O)N4)CC5=CC=CC=C5)[O-]

InChI

InChI=1S/C23H24N4O4/c28-21-18(12-16-4-2-1-3-5-16)22(29)25-23(24-21)27-10-8-26(9-11-27)14-17-6-7-19-20(13-17)31-15-30-19/h1-7,13H,8-12,14-15H2,(H2,24,25,28,29)