ditert-butyl 9-(phenylmethyl)-1,5,9-triazacyclododecane-1,5-dicarboxylate

Systemtic Name: ditert-butyl 9-(phenylmethyl)-1,5,9-triazacyclododecane-1,5-dicarboxylate Openeye Name: ditert-butyl 9-benzyl-1,5,9-triazacyclododecane-1,5-dicarboxylate CAS Name: 9-(phenylmethyl)-1,5,9-triazacyclododecane-1,5-dicarboxylic acid ditert-butyl ester IUPAC Name: ditert-butyl 9-benzyl-1,5,9-triazacyclododecane-1,5-dicarboxylate Traditional Name: 9-benzyl-1,5,9-triazacyclododecane-1,5-dicarboxylic acid ditert-butyl ester Formula: C26H43N3O4 MolecularWeight: 461.63732

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CCCN(CCC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CCCN(CCC1)C(=O)OC(C)(C)C)CC2=CC=CC=C2

InChI

InChI=1S/C26H43N3O4/c1-25(2,3)32-23(30)28-17-10-15-27(21-22-13-8-7-9-14-22)16-11-18-29(20-12-19-28)24(31)33-26(4,5)6/h7-9,13-14H,10-12,15-21H2,1-6H3