ethyl 1-[6-ethyl-3-(phenylsulfonyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-ethyl-3-(phenylsulfonyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[3-(benzenesulfonyl)-6-ethyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[3-(benzenesulfonyl)-6-ethyl-4-quinolin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-(benzenesulfonyl)-6-ethylquinolin-1-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-(3-besyl-6-ethyl-quinolin-1-ium-4-yl)isonipecotic acid ethyl ester Formula: C25H29N2O4S+ MolecularWeight: 453.57376

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCC(CC4)C(=O)OCC

Isomeric SMILES

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCC(CC4)C(=O)OCC

InChI

InChI=1S/C25H28N2O4S/c1-3-18-10-11-22-21(16-18)24(27-14-12-19(13-15-27)25(28)31-4-2)23(17-26-22)32(29,30)20-8-6-5-7-9-20/h5-11,16-17,19H,3-4,12-15H2,1-2H3/p+1