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

Systemtic Name: ethyl (3S)-1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-4-quinolin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-(4-chlorophenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]nipecotic acid ethyl ester Formula: C25H28ClN2O4S+ MolecularWeight: 488.01882

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)Cl)N4CCCC(C4)C(=O)OCC

Isomeric SMILES

CCC1=CC2=C(C(=C[NH+]=C2C=C1)S(=O)(=O)C3=CC=C(C=C3)Cl)N4CCC[C@@H](C4)C(=O)OCC

InChI

InChI=1S/C25H27ClN2O4S/c1-3-17-7-12-22-21(14-17)24(28-13-5-6-18(16-28)25(29)32-4-2)23(15-27-22)33(30,31)20-10-8-19(26)9-11-20/h7-12,14-15,18H,3-6,13,16H2,1-2H3/p+1/t18-/m0/s1