[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2,5-dimethylphenyl)carbonylbenzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2,5-dimethylphenyl)carbonylbenzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate CAS Name: 2-[(2,5-dimethylphenyl)-oxomethyl]benzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate Traditional Name: 2-(2,5-dimethylbenzoyl)benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C27H28N3O4+ MolecularWeight: 458.52892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C27H27N3O4/c1-19-10-11-20(2)23(17-19)26(32)21-7-3-4-8-22(21)27(33)34-18-25(31)30-15-13-29(14-16-30)24-9-5-6-12-28-24/h3-12,17H,13-16,18H2,1-2H3/p+1