2-Bromo-N,N-Diethyl-6-Methyl-9,10-Didehydroergoline-8-Carboxamide

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Properties Simple | Detailed

Formula C20H24BrN3O
IUPAC Name (6as,7s,9r)-5-bromo-n,n-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-ium-9-carboxamide
Molecular Mass 402.328 g·mol−1
Heat of Formation 49.9 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 435.07 Å 3
Surface Area 359.97 Å 2
HOMO Energy -8.23 ± 0.55 eV
LUMO Energy 2.76 ± eV
Point Group Symmetry C1
InChIKey VKRAXSZEDRWLAG-PXAZEXFGSA-N
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Elements H C O Br N