ethyl 1-methyl-4-phenyl-azepane-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: ethyl 1-methyl-4-phenyl-azepane-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; ethyl 1-methyl-4-phenyl-azepane-4-carboxylate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 1-methyl-4-phenyl-4-azepanecarboxylic acid ethyl ester IUPAC Name: ethyl 1-methyl-4-phenylazepane-4-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; 1-methyl-4-phenyl-azepane-4-carboxylic acid ethyl ester Formula: C22H31NO9 MolecularWeight: 453.48284

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C16H23NO2.C6H8O7/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,8-9H,3,7,10-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)