Trigonelline

Molecule SVG Image

Properties Simple | Detailed

Formula C7H8NO2+
IUPAC Name 1-methylpyridin-1-ium-3-carboxylate
Molecular Mass 138.144 g·mol−1
Heat of Formation -90.9 ± 16.7 kJ·mol−1
Dipole Moment 14.82 ± 1.08 D
Volume 160.77 Å 3
Surface Area 165.98 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.80 ± eV
Point Group Symmetry C1
Synonyms
  • 1-methyl-3-pyridin-1-iumcarboxylate
  • 1-methylnicotinate
  • 1-methylpyridinio-3-carboxylate
  • 1-methylpyridinium-3-carboxylate
  • 3-carboxy-1-methylpyridinium hydroxide inner salt
  • 3-carboxy-1-methylpyridinium hydroxide, inner salt
  • 535-83-1 (inner salt)
  • 6138-40-5 (hcl)
  • ap-163/40806827
  • betain nicotinate
  • betaine nicotinate
  • caffearin
  • caffearine
  • coffearin
  • coffearine
  • gynesine
  • n-methylnicotinate
  • n-methylnicotinic acid
  • nicotinic acid n-methylbetaine
  • piperidine alkaloid
  • pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt (8ci)
  • pyridinium, 3-carboxy-1-methyl-, inner salt
  • sdccgmls-0066739.p001
  • trigenelline
  • trigenolline
  • trigonellin
CAS Number(s)
  • 535-83-1
InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N