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

Systemtic Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylsulfanylphenyl)-2-phenyl-ethanoate Openeye Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4-methylsulfanylphenyl)-2-phenyl-acetate CAS Name: 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-(4-methylsulfanylphenyl)-2-phenylacetate Traditional Name: 2-[4-(methylthio)phenyl]-2-phenyl-acetic acid (1,1-dimethylpiperidin-1-ium-4-yl) ester Formula: C22H28NO2S+ MolecularWeight: 370.52822

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H28NO2S/c1-23(2)15-13-19(14-16-23)25-22(24)21(17-7-5-4-6-8-17)18-9-11-20(26-3)12-10-18/h4-12,19,21H,13-16H2,1-3H3/q+1