1,3-bis(phenylcarbamoyloxy)propan-2-yl-diethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 1,3-bis(phenylcarbamoyloxy)propan-2-yl-diethyl-azanium; 4-methylbenzenesulfonate Openeye Name: diethyl-[2-(phenylcarbamoyloxy)-1-(phenylcarbamoyloxymethyl)ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: 1,3-bis[anilino(oxo)methoxy]propan-2-yl-diethylammonium; 4-methylbenzenesulfonate IUPAC Name: 1,3-bis(phenylcarbamoyloxy)propan-2-yl-diethylazanium; 4-methylbenzenesulfonate Traditional Name: diethyl-[2-(phenylcarbamoyloxy)-1-(phenylcarbamoyloxymethyl)ethyl]ammonium tosylate Formula: C28H35N3O7S MolecularWeight: 557.6584

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[NH+](CC)C(COC(=O)NC1=CC=CC=C1)COC(=O)NC2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H27N3O4.C7H8O3S/c1-3-24(4-2)19(15-27-20(25)22-17-11-7-5-8-12-17)16-28-21(26)23-18-13-9-6-10-14-18;1-6-2-4-7(5-3-6)11(8,9)10/h5-14,19H,3-4,15-16H2,1-2H3,(H,22,25)(H,23,26);2-5H,1H3,(H,8,9,10)