2-diethylaminoethyl 2-cyclohexyl-2-phenyl-propanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid; hydrate

Systemtic Name: 2-diethylaminoethyl 2-cyclohexyl-2-phenyl-propanoate; 2-oxidanylpropane-1,2,3-tricarboxylic acid; hydrate Openeye Name: citric acid; 2-diethylaminoethyl 2-cyclohexyl-2-phenyl-propanoate; hydrate CAS Name: 2-cyclohexyl-2-phenylpropanoic acid 2-diethylaminoethyl ester; 2-hydroxypropane-1,2,3-tricarboxylic acid; hydrate IUPAC Name: 2-diethylaminoethyl 2-cyclohexyl-2-phenylpropanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid; hydrate Traditional Name: citric acid; 2-cyclohexyl-2-phenyl-propionic acid 2-diethylaminoethyl ester; hydrate Formula: C27H43NO10 MolecularWeight: 541.63102

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C(C)(C1CCCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

Isomeric SMILES

CCN(CC)CCOC(=O)C(C)(C1CCCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

InChI

InChI=1S/C21H33NO2.C6H8O7.H2O/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19;7-3(8)1-6(13,5(11)12)2-4(9)10;/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2