1-(3,4-dimethylphenyl)-4-[4-(phenylmethyl)piperazin-1-yl]phthalazin-3-ium

Systemtic Name: 1-(3,4-dimethylphenyl)-4-[4-(phenylmethyl)piperazin-1-yl]phthalazin-3-ium Openeye Name: 1-(4-benzylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazin-2-ium CAS Name: 1-(3,4-dimethylphenyl)-4-[4-(phenylmethyl)-1-piperazinyl]phthalazin-3-ium IUPAC Name: 1-(4-benzylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazin-2-ium Traditional Name: 1-(4-benzylpiperazino)-4-(3,4-dimethylphenyl)phthalazin-2-ium Formula: C27H29N4+ MolecularWeight: 409.54596

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=N[NH+]=C(C3=CC=CC=C32)N4CCN(CC4)CC5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=N[NH+]=C(C3=CC=CC=C32)N4CCN(CC4)CC5=CC=CC=C5)C

InChI

InChI=1S/C27H28N4/c1-20-12-13-23(18-21(20)2)26-24-10-6-7-11-25(24)27(29-28-26)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3/p+1