ethyl 2-(2-diethylaminoethylsulfanyl)-2-phenyl-ethanoate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: ethyl 2-(2-diethylaminoethylsulfanyl)-2-phenyl-ethanoate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: ethyl 2-(2-diethylaminoethylsulfanyl)-2-phenyl-acetate citrate CAS Name: 2-(2-diethylaminoethylthio)-2-phenylacetic acid ethyl ester; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: ethyl 2-(2-diethylaminoethylsulfanyl)-2-phenylacetate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 2-(2-diethylaminoethylthio)-2-phenyl-acetic acid ethyl ester citrate Formula: C22H30NO9S-3 MolecularWeight: 484.5399

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCSC(C1=CC=CC=C1)C(=O)OCC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCN(CC)CCSC(C1=CC=CC=C1)C(=O)OCC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C16H25NO2S.C6H8O7/c1-4-17(5-2)12-13-20-15(16(18)19-6-3)14-10-8-7-9-11-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3