(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylsulfanylphenyl)-2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylsulfanylphenyl)-2-oxidanyl-2-phenyl-ethanoate Openeye Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-hydroxy-2-(4-methylsulfanylphenyl)-2-phenyl-acetate CAS Name: 2-hydroxy-2-[4-(methylthio)phenyl]-2-phenylacetic acid (1,1-dimethyl-4-piperidin-1-iumyl) ester IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-hydroxy-2-(4-methylsulfanylphenyl)-2-phenylacetate Traditional Name: 2-hydroxy-2-[4-(methylthio)phenyl]-2-phenyl-acetic acid (1,1-dimethylpiperidin-1-ium-4-yl) ester Formula: C22H28NO3S+ MolecularWeight: 386.52762

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=C(C=C3)SC)O)C

Isomeric SMILES

C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=C(C=C3)SC)O)C

InChI

InChI=1S/C22H28NO3S/c1-23(2)15-13-19(14-16-23)26-21(24)22(25,17-7-5-4-6-8-17)18-9-11-20(27-3)12-10-18/h4-12,19,25H,13-16H2,1-3H3/q+1