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

Systemtic Name: ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-quinolin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-quinolin-1-ium-4-yl]isonipecotic acid ethyl ester Formula: C27H33N2O4S+ MolecularWeight: 481.62692

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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)C)C)N4CCC(CC4)C(=O)OCC

Isomeric SMILES

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

InChI

InChI=1S/C27H32N2O4S/c1-5-20-8-10-24-23(16-20)26(29-13-11-21(12-14-29)27(30)33-6-2)25(17-28-24)34(31,32)22-9-7-18(3)19(4)15-22/h7-10,15-17,21H,5-6,11-14H2,1-4H3/p+1