tritert-butyl 11-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Systemtic Name: tritert-butyl 11-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Openeye Name: tritert-butyl 11-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate CAS Name: 11-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 11-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate Traditional Name: 11-(4-nitrobenzyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylic acid tritert-butyl ester Formula: C32H53N5O8 MolecularWeight: 635.79192

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C32H53N5O8/c1-30(2,3)43-27(38)34-18-11-19-36(29(40)45-32(7,8)9)23-22-35(28(39)44-31(4,5)6)17-10-16-33(20-21-34)24-25-12-14-26(15-13-25)37(41)42/h12-15H,10-11,16-24H2,1-9H3