benzoic acid; (phenylmethyl) 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-methyl-8-oxidanyl-1,5-diazonane-1-carboxylate

Systemtic Name: benzoic acid; (phenylmethyl) 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-methyl-8-oxidanyl-1,5-diazonane-1-carboxylate Openeye Name: benzoic acid; benzyl 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylate CAS Name: 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylic acid (phenylmethyl) ester; benzoic acid IUPAC Name: benzoic acid; benzyl 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylate Traditional Name: 5-[4-(1,3-benzodioxol-5-yl)butyl]-7-cyclononyl-8-hydroxy-8-methyl-1,5-diazonane-1-carboxylic acid benzyl ester; benzoic acid Formula: C43H58N2O7 MolecularWeight: 714.92982

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(CCCN(CC1C2CCCCCCCC2)CCCCC3=CC4=C(C=C3)OCO4)C(=O)OCC5=CC=CC=C5)O.C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CC1(CN(CCCN(CC1C2CCCCCCCC2)CCCCC3=CC4=C(C=C3)OCO4)C(=O)OCC5=CC=CC=C5)O.C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C36H52N2O5.C7H6O2/c1-36(40)27-38(35(39)41-26-30-15-7-6-8-16-30)23-13-22-37(25-32(36)31-17-9-4-2-3-5-10-18-31)21-12-11-14-29-19-20-33-34(24-29)43-28-42-33;8-7(9)6-4-2-1-3-5-6/h6-8,15-16,19-20,24,31-32,40H,2-5,9-14,17-18,21-23,25-28H2,1H3;1-5H,(H,8,9)