tritert-butyl 10-(4-azanyl-2-nitro-phenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-(4-azanyl-2-nitro-phenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-(4-amino-2-nitro-phenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-(4-amino-2-nitrophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-(4-amino-2-nitrophenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-(4-amino-2-nitro-phenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C29H48N6O8 MolecularWeight: 608.72682

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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)C2=C(C=C(C=C2)N)[N+](=O)[O-]

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+](=O)[O-]

InChI

InChI=1S/C29H48N6O8/c1-27(2,3)41-24(36)32-14-12-31(22-11-10-21(30)20-23(22)35(39)40)13-15-33(25(37)42-28(4,5)6)17-19-34(18-16-32)26(38)43-29(7,8)9/h10-11,20H,12-19,30H2,1-9H3