4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-(3,5-dimethoxyphenyl)phthalazin-1-one

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-(3,5-dimethoxyphenyl)phthalazin-1-one Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-(3,5-dimethoxyphenyl)phthalazin-1-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-(3,5-dimethoxyphenyl)-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-(3,5-dimethoxyphenyl)phthalazin-1-one Traditional Name: 2-(3,5-dimethoxyphenyl)-4-(4-piperonylpiperazin-4-ium-1-carbonyl)phthalazin-1-one Formula: C29H29N4O6+ MolecularWeight: 529.56376

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6)OC

Isomeric SMILES

COC1=CC(=CC(=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6)OC

InChI

InChI=1S/C29H28N4O6/c1-36-21-14-20(15-22(16-21)37-2)33-28(34)24-6-4-3-5-23(24)27(30-33)29(35)32-11-9-31(10-12-32)17-19-7-8-25-26(13-19)39-18-38-25/h3-8,13-16H,9-12,17-18H2,1-2H3/p+1