2,2',2'',2'''-(6-{4-[(Bromoacetyl)Amino]Benzyl}-1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-Tetrayl)Tetraacetic Acid

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Properties Simple | Detailed

Formula C27H40BrN5O9
IUPAC Name 2-[6-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
Molecular Mass 658.539 g·mol−1
Heat of Formation -1586.5 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 736.61 Å 3
Surface Area 559.81 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy 2.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetraacetic acid, 6-((4-((bromoacetyl)amino)phenyl)methyl)-
  • 2-[13-[4-[(2-bromoacetyl)amino]benzyl]-4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
  • 2-[13-[[4-(2-bromoethanoylamino)phenyl]methyl]-4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanoic acid
  • 2-[13-[[4-[(2-bromo-1-oxoethyl)amino]phenyl]methyl]-4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
  • 6-(4-(bromoacetamido)benzyl)-1,4,8,11-tetraazacyclotetradecane-n,n',n'',n'''-tetracetic acid
  • 6-(4-bromoacetamidobenzyl)-1,4,8,11-tetraazacyclotetradecane-n,n',n'',n'''-tetraacetic acid
  • 6-bat
  • bab-tata
  • br-benzyl-teta
CAS Number(s)
  • 121697-38-9
InChIKey GNTDHMNLBPOHHM-UHFFFAOYSA-N
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