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

Systemtic Name: ethyl 1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-4-quinolin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-(4-chlorophenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-[3-(4-chlorophenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]isonipecotic 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)N4CCC(CC4)C(=O)OCC

Isomeric SMILES

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

InChI

InChI=1S/C25H27ClN2O4S/c1-3-17-5-10-22-21(15-17)24(28-13-11-18(12-14-28)25(29)32-4-2)23(16-27-22)33(30,31)20-8-6-19(26)7-9-20/h5-10,15-16,18H,3-4,11-14H2,1-2H3/p+1