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

Systemtic Name: ethyl (3S)-1-[6-ethoxy-3-(phenylsulfonyl)quinolin-1-ium-4-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[3-(benzenesulfonyl)-6-ethoxy-quinolin-1-ium-4-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[3-(benzenesulfonyl)-6-ethoxy-4-quinolin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-(benzenesulfonyl)-6-ethoxyquinolin-1-ium-4-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-(3-besyl-6-ethoxy-quinolin-1-ium-4-yl)nipecotic acid ethyl ester Formula: C25H29N2O5S+ MolecularWeight: 469.57316

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCCC(C4)C(=O)OCC

Isomeric SMILES

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=CC=C3)N4CCC[C@@H](C4)C(=O)OCC

InChI

InChI=1S/C25H28N2O5S/c1-3-31-19-12-13-22-21(15-19)24(27-14-8-9-18(17-27)25(28)32-4-2)23(16-26-22)33(29,30)20-10-6-5-7-11-20/h5-7,10-13,15-16,18H,3-4,8-9,14,17H2,1-2H3/p+1/t18-/m0/s1