4-methylbenzenesulfonic acid; (phenylmethyl) 4-(dimethylaminocarbamoyl)-4-phenyl-piperidine-1-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 4-(dimethylaminocarbamoyl)-4-phenyl-piperidine-1-carboxylate Openeye Name: benzyl 4-(dimethylaminocarbamoyl)-4-phenyl-piperidine-1-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 4-[(2,2-dimethylhydrazinyl)-oxomethyl]-4-phenyl-1-piperidinecarboxylic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 4-(dimethylaminocarbamoyl)-4-phenyl-piperidine-1-carboxylic acid benzyl ester; tosylic acid Formula: C29H35N3O6S MolecularWeight: 553.6697

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)NC(=O)C1(CCN(CC1)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN(C)NC(=O)C1(CCN(CC1)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H27N3O3.C7H8O3S/c1-24(2)23-20(26)22(19-11-7-4-8-12-19)13-15-25(16-14-22)21(27)28-17-18-9-5-3-6-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13-17H2,1-2H3,(H,23,26);2-5H,1H3,(H,8,9,10)