(-)-Agroclavine

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Properties Simple | Detailed

Formula C16H18N2
IUPAC Name (6ar,7r,10ar)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinoline-4-ium
Molecular Mass 238.328 g·mol−1
Heat of Formation 227.0 ± 16.7 kJ·mol−1
Dipole Moment 2.25 ± 1.08 D
Volume 297.23 Å 3
Surface Area 265.07 Å 2
HOMO Energy -8.23 ± 0.55 eV
LUMO Energy 0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 6,8-dimethyl-8,9-didehydroergoline
  • 8,9-didehydro-6,8-dimethylergoline
  • agroclavin
  • agroclavine
  • biomol-nt_000066
  • bpbio1_001357
  • ergoline, 8,9-didehydro-6,8-dimethyl-
  • indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-
CAS Number(s)
  • 548-42-5
InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-N
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Elements H C N