3-(3-ethyl-1-methyl-azepan-3-yl)phenol; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 3-(3-ethyl-1-methyl-azepan-3-yl)phenol; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol CAS Name: 3-(3-ethyl-1-methyl-3-azepanyl)phenol; 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name: 3-(3-ethyl-1-methylazepan-3-yl)phenol; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol Formula: C21H31NO8 MolecularWeight: 425.47274

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C15H23NO.C6H8O7/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,11,17H,3-5,9-10,12H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)