2-(2-azanyl-2-oxidanylidene-ethyl)-4-[[1-(4-methylphenyl)piperidin-1-ium-1-yl]-phenyl-methyl]benzoic acid

Systemtic Name: 2-(2-azanyl-2-oxidanylidene-ethyl)-4-[[1-(4-methylphenyl)piperidin-1-ium-1-yl]-phenyl-methyl]benzoic acid Openeye Name: 2-(2-amino-2-oxo-ethyl)-4-[phenyl-[1-(p-tolyl)piperidin-1-ium-1-yl]methyl]benzoic acid CAS Name: 2-(2-amino-2-oxoethyl)-4-[[1-(4-methylphenyl)-1-piperidin-1-iumyl]-phenylmethyl]benzoic acid IUPAC Name: 2-(2-amino-2-oxoethyl)-4-[[1-(4-methylphenyl)piperidin-1-ium-1-yl]-phenylmethyl]benzoic acid Traditional Name: 2-(2-amino-2-keto-ethyl)-4-[phenyl-[1-(p-tolyl)piperidin-1-ium-1-yl]methyl]benzoic acid Formula: C28H31N2O3+ MolecularWeight: 443.55734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2(CCCCC2)C(C3=CC=CC=C3)C4=CC(=C(C=C4)C(=O)O)CC(=O)N

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2(CCCCC2)C(C3=CC=CC=C3)C4=CC(=C(C=C4)C(=O)O)CC(=O)N

InChI

InChI=1S/C28H30N2O3/c1-20-10-13-24(14-11-20)30(16-6-3-7-17-30)27(21-8-4-2-5-9-21)22-12-15-25(28(32)33)23(18-22)19-26(29)31/h2,4-5,8-15,18,27H,3,6-7,16-17,19H2,1H3,(H2-,29,31,32,33)/p+1