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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-ethyl-phthalazin-1-one Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethyl-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-ethyl-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2-ethylphthalazin-1-one Traditional Name: 2-ethyl-4-(4-piperonylpiperazin-4-ium-1-carbonyl)phthalazin-1-one Formula: C23H25N4O4+ MolecularWeight: 421.469

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H24N4O4/c1-2-27-22(28)18-6-4-3-5-17(18)21(24-27)23(29)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13H,2,9-12,14-15H2,1H3/p+1