tritert-butyl 10-[2-[(4-bromophenyl)methylamino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-[2-[(4-bromophenyl)methylamino]-2-oxidanylidene-ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-[2-[(4-bromophenyl)methylamino]-2-oxo-ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-[2-[(4-bromophenyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-[2-[(4-bromophenyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-[2-[(4-bromobenzyl)amino]-2-keto-ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C32H52BrN5O7 MolecularWeight: 698.68858

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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)CC(=O)NCC2=CC=C(C=C2)Br

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)NCC2=CC=C(C=C2)Br

InChI

InChI=1S/C32H52BrN5O7/c1-30(2,3)43-27(40)36-16-14-35(23-26(39)34-22-24-10-12-25(33)13-11-24)15-17-37(28(41)44-31(4,5)6)19-21-38(20-18-36)29(42)45-32(7,8)9/h10-13H,14-23H2,1-9H3,(H,34,39)