Vallesiachotamine

Molecule SVG Image

Properties Simple | Detailed

Formula C21H22N2O3
IUPAC Name methyl (2s,5s,12bs)-2-[(e)-1-formylprop-1-enyl]-2,6,7,12b-tetrahydro-1h-indolo[2,3-a]quinolizin-12-ium-12a-ylium-3-carboxylate
Molecular Mass 350.411 g·mol−1
Heat of Formation -240.2 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 417.01 Å 3
Surface Area 356.03 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,12bs)-2-[(e)-1-formylprop-1-enyl]-1,2,6,7,12,12b-hexahydroindolo[3,2-h]quinolizine-3-carboxylic acid methyl ester
  • (2s,12bs)-2-[(e)-1-formylprop-1-enyl]-1,2,6,7,12,12b-hexahydropyrido[6,1-a]$b-carboline-3-carboxylic acid methyl ester
  • methyl (2s,12bs)-2-[(e)-1-formylprop-1-enyl]-1,2,6,7,12,12b-hexahydroindolo[3,2-h]quinolizine-3-carboxylate
  • methyl (2s,12bs)-2-[(e)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[3,2-h]quinolizine-3-carboxylate
  • vallesiachotamine k106
InChIKey NTVLUSJWJRSPSM-JXSBNBLESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N