(4-cyanophenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate

Systemtic Name: (4-cyanophenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate Openeye Name: (4-cyanophenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-pyridin-1-iumcarboxylic acid (4-cyanophenyl) ester IUPAC Name: (4-cyanophenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate Traditional Name: 1-methylpyridin-1-ium-4-carboxylic acid (4-cyanophenyl) ester tosylate Formula: C21H18N2O5S MolecularWeight: 410.44302

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H11N2O2.C7H8O3S/c1-16-8-6-12(7-9-16)14(17)18-13-4-2-11(10-15)3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1