ethyl 1-[6-ethoxy-3-(4-methylphenyl)carbonyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-ethoxy-3-(4-methylphenyl)carbonyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[6-ethoxy-3-(4-methylbenzoyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[6-ethoxy-3-[(4-methylphenyl)-oxomethyl]-4-quinolin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[6-ethoxy-3-(4-methylbenzoyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-(6-ethoxy-3-p-toluoyl-quinolin-1-ium-4-yl)isonipecotic acid ethyl ester Formula: C27H31N2O4+ MolecularWeight: 447.54604

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)C(=O)C3=CC=C(C=C3)C)N4CCC(CC4)C(=O)OCC

Isomeric SMILES

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)C(=O)C3=CC=C(C=C3)C)N4CCC(CC4)C(=O)OCC

InChI

InChI=1S/C27H30N2O4/c1-4-32-21-10-11-24-22(16-21)25(29-14-12-20(13-15-29)27(31)33-5-2)23(17-28-24)26(30)19-8-6-18(3)7-9-19/h6-11,16-17,20H,4-5,12-15H2,1-3H3/p+1