5-(4-methylphenyl)-2-[2-[4-(phenylcarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione

Systemtic Name: 5-(4-methylphenyl)-2-[2-[4-(phenylcarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]cyclohexane-1,3-dione Openeye Name: 2-[2-(4-benzoylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(p-tolyl)cyclohexane-1,3-dione CAS Name: 2-[2-(4-benzoyl-1-piperazin-1-iumyl)ethyliminomethyl]-5-(4-methylphenyl)cyclohexane-1,3-dione IUPAC Name: 2-[2-(4-benzoylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-methylphenyl)cyclohexane-1,3-dione Traditional Name: 2-[2-(4-benzoylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(p-tolyl)cyclohexane-1,3-quinone Formula: C27H32N3O3+ MolecularWeight: 446.56128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2CC(=O)C(C(=O)C2)C=NCC[NH+]3CCN(CC3)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)C2CC(=O)C(C(=O)C2)C=NCC[NH+]3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3/c1-20-7-9-21(10-8-20)23-17-25(31)24(26(32)18-23)19-28-11-12-29-13-15-30(16-14-29)27(33)22-5-3-2-4-6-22/h2-10,19,23-24H,11-18H2,1H3/p+1