(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylethanoate; 4-methylbenzenesulfonic acid

Systemtic Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylethanoate; 4-methylbenzenesulfonic acid Openeye Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate; 4-methylbenzenesulfonic acid CAS Name: 2,2-diphenylacetic acid (1,1-dimethyl-4-piperidin-1-iumyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate; 4-methylbenzenesulfonic acid Traditional Name: 2,2-diphenylacetic acid (1,1-dimethylpiperidin-1-ium-4-yl) ester; tosylic acid Formula: C28H34NO5S+ MolecularWeight: 496.63826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C

InChI

InChI=1S/C21H26NO2.C7H8O3S/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,19-20H,13-16H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;