tritert-butyl 10-[2,4-bis(azanyl)phenyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-[2,4-bis(azanyl)phenyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-(2,4-diaminophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-(2,4-diaminophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-(2,4-diaminophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-(2,4-diaminophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C29H50N6O6 MolecularWeight: 578.7439

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2=C(C=C(C=C2)N)N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2=C(C=C(C=C2)N)N

InChI

InChI=1S/C29H50N6O6/c1-27(2,3)39-24(36)33-14-12-32(23-11-10-21(30)20-22(23)31)13-15-34(25(37)40-28(4,5)6)17-19-35(18-16-33)26(38)41-29(7,8)9/h10-11,20H,12-19,30-31H2,1-9H3