ChemSpider 2D Image | 2-{3-[{2-[(1S,2S)-6-Fluoro-1-isopropyl-2-(2-methoxyacetoxy)-1,2,3,4-tetrahydro-2-naphthalenyl]ethyl}(methyl)ammonio]propyl}-1H-3,1-benzimidazol-1-ium | C29H40FN3O3

2-{3-[{2-[(1S,2S)-6-Fluoro-1-isopropyl-2-(2-methoxyacetoxy)-1,2,3,4-tetrahydro-2-naphthalenyl]ethyl}(methyl)ammonio]propyl}-1H-3,1-benzimidazol-1-ium

  • Molecular FormulaC29H40FN3O3
  • Average mass497.643 Da
  • Monoisotopic mass497.304260 Da
  • ChemSpider ID21258580

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{3-[{2-[(1S,2S)-6-Fluor-1-isopropyl-2-(2-methoxyacetoxy)-1,2,3,4-tetrahydro-2-naphthalinyl]ethyl}(methyl)ammonio]propyl}-1H-3,1-benzimidazol-1-ium [German] [ACD/IUPAC Name]
2-{3-[{2-[(1S,2S)-6-Fluoro-1-isopropyl-2-(2-méthoxyacétoxy)-1,2,3,4-tétrahydro-2-naphtalényl]éthyl}(méthyl)ammonio]propyl}-1H-3,1-benzimidazol-1-ium [French] [ACD/IUPAC Name]
2-{3-[{2-[(1S,2S)-6-Fluoro-1-isopropyl-2-(2-methoxyacetoxy)-1,2,3,4-tetrahydro-2-naphthalenyl]ethyl}(methyl)ammonio]propyl}-1H-3,1-benzimidazol-1-ium [ACD/IUPAC Name]
Acetic acid, 2-methoxy-, (1S,2S)-2-[2-[[3-(1H-benzimidazol-2-yl)propyl]methylamino]ethyl]-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphthalenyl ester, conjugate diacid [ACD/Index Name]

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

Density:
Boiling Point: 647.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 9.41
ACD/KOC (pH 5.5): 18.08
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 309.41
ACD/KOC (pH 7.4): 594.52
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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