Cafedrine

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Properties Simple | Detailed

Formula C18H23N5O3
IUPAC Name 7-[2-[[(1s,2r)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 357.407 g·mol−1
Heat of Formation -304.2 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 424.99 Å 3
Surface Area 362.91 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
Synonyms
  • 7-[2-[[(1r,2s)-1-hydroxy-1-phenyl-propan-2-yl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[2-[[(1s,2r)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[2-[[(1s,2r)-2-hydroxy-1-methyl-2-phenyl-ethyl]amino]ethyl]-1,3-dimethyl-xanthine
  • 7-[2-[[(1s,2r)-2-hydroxy-1-methyl-2-phenylethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
InChIKey UJSKUDDDPKGBJY-WFASDCNBSA-N
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