2-[[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[(4-piperonyloylpiperazin-1-ium-1-yl)methyl]phthalazin-1-one Formula: C21H21N4O4+ MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)C(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H20N4O4/c26-20(15-5-6-18-19(11-15)29-14-28-18)24-9-7-23(8-10-24)13-25-21(27)17-4-2-1-3-16(17)12-22-25/h1-6,11-12H,7-10,13-14H2/p+1