3-(2-Bromo-9,10-Didehydro-6-Methylergolin-8A-Yl)-1,1-Diethylurea

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Properties Simple | Detailed

Formula C20H25BrN4O
IUPAC Name 3-[(6ar,7r,9s)-5-bromo-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-ium-9-yl]-1,1-diethyl-urea
Molecular Mass 417.343 g·mol−1
Heat of Formation 31.5 ± 16.7 kJ·mol−1
Dipole Moment 4.04 ± 1.08 D
Volume 453.87 Å 3
Surface Area 381.76 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • 2-br-lis
  • 3-(2-bromo-9,10-didehydro-6-methylergolin-8alpha-yl)-1,1-diethylurea
  • bromergurida [spanish]
  • bromerguride
  • bromerguridum [latin]
  • zk-95451
CAS Number(s)
  • 83455-48-5
InChIKey SBHNNNRQZGYOAU-YVEFUNNKSA-N
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Elements H C O Br N