2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-4-(3-nitrophenyl)phthalazin-1-one

Systemtic Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxidanylidene-ethyl]-4-(3-nitrophenyl)phthalazin-1-one Openeye Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-4-(3-nitrophenyl)phthalazin-1-one CAS Name: 2-[2-(4-methyl-1-piperazin-4-iumyl)-2-oxoethyl]-4-(3-nitrophenyl)-1-phthalazinone IUPAC Name: 2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-(3-nitrophenyl)phthalazin-1-one Traditional Name: 2-[2-keto-2-(4-methylpiperazin-4-ium-1-yl)ethyl]-4-(3-nitrophenyl)phthalazin-1-one Formula: C21H22N5O4+ MolecularWeight: 408.43048

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O4/c1-23-9-11-24(12-10-23)19(27)14-25-21(28)18-8-3-2-7-17(18)20(22-25)15-5-4-6-16(13-15)26(29)30/h2-8,13H,9-12,14H2,1H3/p+1