(S)-2-(4-Nitrobenzyl)-Dota

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Properties Simple | Detailed

Formula C21H36N5O10
IUPAC Name nitronium 2-[(1s,4r,6s,7r,10r)-4,7,10-tris(carboxylatomethyl)-6-[(e)-2-methylbut-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Molecular Mass 518.538 g·mol−1
Heat of Formation -1362.3 ± 16.7 kJ·mol−1
Dipole Moment 7.43 ± 1.08 D
Volume 617.37 Å 3
Surface Area 460.46 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-n,n',n'',n'''-tetraacetate
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-(4-nitrobenzyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
  • 2-[(2s)-4,7,10-tris(carboxymethyl)-2-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid
  • dof
InChIKey SQWOBSHRAUJBNP-IBGZPJMESA-N
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