benzoic acid; (phenylmethyl) 7-cyclononyl-8-methyl-8-oxidanyl-1,5-diazonane-1-carboxylate

Systemtic Name: benzoic acid; (phenylmethyl) 7-cyclononyl-8-methyl-8-oxidanyl-1,5-diazonane-1-carboxylate Openeye Name: benzoic acid; benzyl 7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylate CAS Name: benzoic acid; 7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzoic acid; benzyl 7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylate Traditional Name: benzoic acid; 7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylic acid benzyl ester Formula: C32H46N2O5 MolecularWeight: 538.71804

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(CCCNCC1C2CCCCCCCC2)C(=O)OCC3=CC=CC=C3)O.C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CC1(CN(CCCNCC1C2CCCCCCCC2)C(=O)OCC3=CC=CC=C3)O.C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C25H40N2O3.C7H6O2/c1-25(29)20-27(24(28)30-19-21-12-7-6-8-13-21)17-11-16-26-18-23(25)22-14-9-4-2-3-5-10-15-22;8-7(9)6-4-2-1-3-5-6/h6-8,12-13,22-23,26,29H,2-5,9-11,14-20H2,1H3;1-5H,(H,8,9)