ChemSpider 2D Image | 4-[({[(6R,7R)-2-Carboxy-7-{[(3-chlorophenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)carbonothioyl]-1,1-dimethylpiperazin-1-ium | C23H28ClN4O4S3

4-[({[(6R,7R)-2-Carboxy-7-{[(3-chlorophenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)carbonothioyl]-1,1-dimethylpiperazin-1-ium

  • Molecular FormulaC23H28ClN4O4S3
  • Average mass556.140 Da
  • Monoisotopic mass555.095581 Da
  • ChemSpider ID2301399

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[({[(6R,7R)-2-Carboxy-7-{[(3-chlorophenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)carbonothioyl]-1,1-dimethylpiperazin-1-ium [ACD/IUPAC Name]
4-[({[(6R,7R)-2-Carboxy-7-{[(3-chlorphenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)carbonothioyl]-1,1-dimethylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-[({[(6R,7R)-2-Carboxy-7-{[2-(3-chlorophényl)acétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}sulfanyl)carbonothioyl]-1,1-diméthylpipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[[[[(6R,7R)-2-carboxy-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]thioxomethyl]-1,1-dimethyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.18
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.19
Polar Surface Area: 173 Å2
Polarizability:
Surface Tension:
Molar Volume:

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