2,2',2'',2'''-[12-(4-Nitrobenzyl)-1,4,7,10-Tetraazacyclotridecane-1,4,7,10-Tetrayl]Tetraacetic Acid

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Formula C24H35N5O10
IUPAC Name nitronium 2-[(1s,4r,7s,8e,10r,12r)-10-(carboxylatomethyl)-4,7-dimethyl-12-[(e)-2-methylbut-2-enyl]-1,4,7,10-tetrazacyclotridec-8-en-1-yl]acetate tetrahydrate
Molecular Mass 553.562 g·mol−1
Heat of Formation -1410.5 ± 16.7 kJ·mol−1
Dipole Moment 8.96 ± 1.08 D
Volume 643.46 Å 3
Surface Area 472.76 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -1.63 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid, 12-((4-nitrophenyl)methyl)-
  • 12-((4-nitrophenyl)methyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid
  • 12-(4-nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid
  • 12-nbtcta
  • 2-[4,7,10-tris(carboxymethyl)-12-(4-nitrobenzyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
  • 2-[4,7,10-tris(carboxymethyl)-12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
  • 2-[4,7,10-tris(carboxymethyl)-12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridec-1-yl]ethanoic acid
CAS Number(s)
  • 128924-91-4
InChIKey YKFLNSYWPDARTR-UHFFFAOYSA-N
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