ChemSpider 2D Image | 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

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 ID64883084

More details:

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

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]
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]
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-[[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]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
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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