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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2H-phthalazin-1-one Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one Traditional Name: 4-(4-piperonylpiperazin-4-ium-1-carbonyl)-2H-phthalazin-1-one Formula: C21H21N4O4+ MolecularWeight: 393.41584

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=NNC(=O)C5=CC=CC=C54

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=NNC(=O)C5=CC=CC=C54

InChI

InChI=1S/C21H20N4O4/c26-20-16-4-2-1-3-15(16)19(22-23-20)21(27)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)29-13-28-17/h1-6,11H,7-10,12-13H2,(H,23,26)/p+1