(8β)-2-Bromo-N,N-Diethyl-1,6-Dimethyl-9,10-Didehydroergoline-8-Carboxamide

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Properties Simple | Detailed

Formula C21H26BrN3O
IUPAC Name (6ar,7s,9r)-5-bromo-n,n-diethyl-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-ium-9-carboxamide
Molecular Mass 416.355 g·mol−1
Heat of Formation 26.4 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 457.58 Å 3
Surface Area 380.5 Å 2
HOMO Energy -8.14 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methyl-2-bromlysergic acid diethylamide
  • ergoline-8-beta-carboxamide, 2-bromo-9,10-didehydro-n,n-diethyl-1,6-dimethyl-
  • mbl-61
  • n(1)-methyl-2-bromo-lysergic acid diethylamide
CAS Number(s)
  • 50484-98-5
InChIKey KLMFUBCMJSPRPY-FZKQIMNGSA-N
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Elements H C O Br N