2-diethylaminoethyl 2-phenylbutanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 2-diethylaminoethyl 2-phenylbutanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 2-diethylaminoethyl 2-phenylbutanoate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 2-phenylbutanoic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl 2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; 2-phenylbutyric acid 2-diethylaminoethyl ester Formula: C22H33NO9 MolecularWeight: 455.49872

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCC(C1=CC=CC=C1)C(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;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)