ChemSpider 2D Image | (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 | C27H26N6O4S2

(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

  • Molecular FormulaC27H26N6O4S2
  • Average mass562.663 Da
  • Monoisotopic mass562.145691 Da
  • ChemSpider ID151507
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(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-en-2-carboxylat [German] [ACD/IUPAC Name]
(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 [ACD/IUPAC Name]
(6R,7R)-3-[(2-{(E)-[4-(Diméthylamino)phényl]diazényl}-1-pyridiniumyl)méthyl]-8-oxo-7-{[2-(2-thiényl)acétyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
Pyridinium, 1-[[(6R,7R)-2-carboxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-2-[(E)-2-[4-(dimethylamino)phenyl]diazenyl]-, inner salt [ACD/Index Name]
(6R,7R)-3-[[2-(4-dimethylaminophenyl)diazenylpyridin-1-ium-1-yl]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
77449-91-3 [RN]
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)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
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Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.22
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.32
Polar Surface Area: 175 Å2
Polarizability:
Surface Tension:
Molar Volume:

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