ChemSpider 2D Image | [4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]ammonio}ethyl)phenyl]{[4-(3-octyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)phenyl]sulfonyl}azanide | C32H41N5O4S

[4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]ammonio}ethyl)phenyl]{[4-(3-octyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)phenyl]sulfonyl}azanide

  • Molecular FormulaC32H41N5O4S
  • Average mass591.764 Da
  • Monoisotopic mass591.287903 Da
  • ChemSpider ID62423544

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]ammonio}ethyl)phenyl]{[4-(3-octyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)phenyl]sulfonyl}azanid [German] [ACD/IUPAC Name]
[4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]ammonio}ethyl)phenyl]{[4-(3-octyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)phenyl]sulfonyl}azanide [ACD/IUPAC Name]
[4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)éthyl]ammonio}éthyl)phényl]{[4-(3-octyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)phényl]sulfonyl}azanide [French] [ACD/IUPAC Name]
3-Pyridineethanaminium, N-[2-[4-[[[4-(2,3-dihydro-3-octyl-2-oxo-1H-imidazol-1-yl)phenyl]sulfonyl]amino]phenyl]ethyl]-β-hydroxy-, inner salt, (βR)- [ACD/Index Name]

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

Density:
Boiling Point: 758.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.7±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 15.21
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 188.37
ACD/KOC (pH 7.4): 703.78
Polar Surface Area: 116 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement