(6R,7R)-3-[(2-{(E)-[4-(Dimethylamino)Phenyl]Diazenyl}-1-Pyridiniumyl)Methyl]-8-Oxo-7-[(2-Thienylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C27H26N6O4S2
IUPAC Name (6r,7r)-3-[[2-[(e)-[4-(dimethylamino)phenyl]azo]pyridin-1-ium-1-yl]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 562.663 g·mol−1
Heat of Formation 198.1 ± 16.7 kJ·mol−1
Dipole Moment 7.80 ± 1.08 D
Volume 636.7 Å 3
Surface Area 512.96 Å 2
HOMO Energy -8.00 ± 0.55 eV
LUMO Energy 1.21 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[[2-(4-dimethylaminophenyl)azo-1-pyridin-1-iumyl]methyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[2-(4-dimethylaminophenyl)azopyridin-1-ium-1-yl]methyl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[2-(4-dimethylaminophenyl)azopyridin-1-ium-1-yl]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-[[2-(4-dimethylaminophenyl)diazenylpyridin-1-ium-1-yl]methyl]-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • padac
  • pyridine-2-azo-4-dimethylaniline cephalosporin
  • pyridinium, 1-((2-carboxy-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-2-((4-(dimethylamino)phenyl)azo)-, hydroxide, inner salt, (6r-trans)-
CAS Number(s)
  • 77449-91-3
InChIKey FCHBECOAGZMTFE-ZEQKJWHPSA-N
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