(2S,3S,4S,5R,6R)-6-{[3-(10,11-Dihydro-5H-Dibenzo[A,D][7]Annulen-5-Ylidene)Propyl](Dimethyl)Ammonio}-3,4,5-Trihydroxytetrahydro-2H-Pyran-2-Carboxylate

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Properties Simple | Detailed

Formula C26H31NO6
IUPAC Name (2s,3s,4s,5r,6r)-6-[dimethyl-[3-(3,5,6,8-tetrahydrodibenzo[1,2-b:1',2'-f][7]annulene-3,8-diid-11-ylidene)propyl]ammonio]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
Molecular Mass 453.527 g·mol−1
Heat of Formation -68.7 ± 16.7 kJ·mol−1
Dipole Moment 6.51 ± 1.08 D
Volume 519.65 Å 3
Surface Area 380.84 Å 2
HOMO Energy -6.07 ± 0.55 eV
LUMO Energy -3.88 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propanaminium, 3-(10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-ylidene)-n-beta-d-glucopyranuronosyl-n,n-dimethyl-, hydroxide, inner salt
  • amitriptyline n-glucuronide
  • amitriptyline-n-glucuronide
  • at-n-gluc
CAS Number(s)
  • 112806-33-4
InChIKey WXMXRAPAGYPAJI-ARXROMJUSA-N
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