(3S,6S,12E)-12-Benzylidene-3-Isobutyl-1,6,7-Trimethyl-1,4,7,10-Tetraazacyclododecane-2,5,8,11-Tetrone

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Formula C22H30N4O4
IUPAC Name (3s,6s,12e)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Molecular Mass 414.498 g·mol−1
Heat of Formation -608.7 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 512.59 Å 3
Surface Area 397.17 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 2.81 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,12e)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
  • (3s,6s,12e)-12-(benzylidene)-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-diquinone
  • (3s,6s,12e)-3-isobutyl-1,6,7-trimethyl-12-(phenylmethylene)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CAS Number(s)
  • 65452-16-6
InChIKey SIIRBDOFKDACOK-YQMBXKBSSA-N
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