4-chloranylbenzoic acid; ditert-butyl 7-cyclononyl-8-oxidanyl-1,5-diazonane-1,5-dicarboxylate

Systemtic Name: 4-chloranylbenzoic acid; ditert-butyl 7-cyclononyl-8-oxidanyl-1,5-diazonane-1,5-dicarboxylate Openeye Name: 4-chlorobenzoic acid; ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate CAS Name: 4-chlorobenzoic acid; 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylic acid ditert-butyl ester IUPAC Name: 4-chlorobenzoic acid; ditert-butyl 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylate Traditional Name: 4-chlorobenzoic acid; 7-cyclononyl-8-hydroxy-1,5-diazonane-1,5-dicarboxylic acid ditert-butyl ester Formula: C33H53ClN2O7 MolecularWeight: 625.23612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC(C(C1)C2CCCCCCCC2)O)C(=O)OC(C)(C)C.C1=CC(=CC=C1C(=O)O)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC(C(C1)C2CCCCCCCC2)O)C(=O)OC(C)(C)C.C1=CC(=CC=C1C(=O)O)Cl

InChI

InChI=1S/C26H48N2O5.C7H5ClO2/c1-25(2,3)32-23(30)27-16-13-17-28(24(31)33-26(4,5)6)19-22(29)21(18-27)20-14-11-9-7-8-10-12-15-20;8-6-3-1-5(2-4-6)7(9)10/h20-22,29H,7-19H2,1-6H3;1-4H,(H,9,10)