3,7,11-Tris(Carboxymethyl)-3,7,11,17-Tetraaza-Bicyclo(11.3.1)Heptadeca-1(17),13,15-Triene

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Formula C19H28N4O6
IUPAC Name 2-[(3r,11r)-3,11-bis(carboxymethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]acetic acid
Molecular Mass 408.449 g·mol−1
Heat of Formation -977.8 ± 16.7 kJ·mol−1
Dipole Moment 2.19 ± 1.08 D
Volume 493.85 Å 3
Surface Area 378.32 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3,11-bis(carboxymethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]acetic acid
  • 2-[3,11-bis(carboxymethyl)-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-yl]ethanoic acid
  • 2-[3,7,11,17-tetraaza-3,11-bis(carboxymethyl)bicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-7-yl], acetic acid
InChIKey UMFGYGGNTVAWBS-UHFFFAOYSA-N
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