4-(4-methylphenyl)-2-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]phthalazin-1-one

Systemtic Name: 4-(4-methylphenyl)-2-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]phthalazin-1-one Openeye Name: 2-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-4-(p-tolyl)phthalazin-1-one CAS Name: 4-(4-methylphenyl)-2-[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]-1-phthalazinone IUPAC Name: 2-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-(4-methylphenyl)phthalazin-1-one Traditional Name: 2-[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]-4-(p-tolyl)phthalazin-1-one Formula: C28H29N4O2+ MolecularWeight: 453.55546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)N4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C28H28N4O2/c1-21-11-13-23(14-12-21)27-24-9-5-6-10-25(24)28(34)32(29-27)20-26(33)31-17-15-30(16-18-31)19-22-7-3-2-4-8-22/h2-14H,15-20H2,1H3/p+1