2-oxidanylpropane-1,2,3-tricarboxylic acid; propyl 2-(2-dimethylaminoethylsulfanyl)-2-phenyl-ethanoate

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylic acid; propyl 2-(2-dimethylaminoethylsulfanyl)-2-phenyl-ethanoate Openeye Name: citric acid; propyl 2-(2-dimethylaminoethylsulfanyl)-2-phenyl-acetate CAS Name: 2-(2-dimethylaminoethylthio)-2-phenylacetic acid propyl ester; 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; propyl 2-(2-dimethylaminoethylsulfanyl)-2-phenylacetate Traditional Name: citric acid; 2-(2-dimethylaminoethylthio)-2-phenyl-acetic acid propyl ester Formula: C21H31NO9S MolecularWeight: 473.53714

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C(C1=CC=CC=C1)SCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCCOC(=O)C(C1=CC=CC=C1)SCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C15H23NO2S.C6H8O7/c1-4-11-18-15(17)14(19-12-10-16(2)3)13-8-6-5-7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,14H,4,10-12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)