4-(4-methylphenyl)-2-[3-oxidanylidene-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propyl]phthalazin-1-one

Systemtic Name: 4-(4-methylphenyl)-2-[3-oxidanylidene-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]propyl]phthalazin-1-one Openeye Name: 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxo-propyl]-4-(p-tolyl)phthalazin-1-one CAS Name: 4-(4-methylphenyl)-2-[3-oxo-3-[4-(phenylmethyl)-1-piperazin-4-iumyl]propyl]-1-phthalazinone IUPAC Name: 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one Traditional Name: 2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-keto-propyl]-4-(p-tolyl)phthalazin-1-one Formula: C29H31N4O2+ MolecularWeight: 467.58204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H30N4O2/c1-22-11-13-24(14-12-22)28-25-9-5-6-10-26(25)29(35)33(30-28)16-15-27(34)32-19-17-31(18-20-32)21-23-7-3-2-4-8-23/h2-14H,15-21H2,1H3/p+1