ChemSpider 2D Image | (3R,4S)-4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide | C14H25N3O6S2

(3R,4S)-4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide

  • Molecular FormulaC14H25N3O6S2
  • Average mass395.495 Da
  • Monoisotopic mass395.118469 Da
  • ChemSpider ID62397385

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S) 1,1-Dioxyde de 4-{[3-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-méthyltétrahydro-3-thiophènesulfonate [French] [ACD/IUPAC Name]
(3R,4S)-4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide [ACD/IUPAC Name]
(3R,4S)-4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophensulfonat-1,1-dioxid [German] [ACD/IUPAC Name]
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-[3-oxo-3-[[(3S,4R)-tetrahydro-3-methyl-1,1-dioxido-4-sulfo-3-thienyl]amino]propyl]-, 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: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -6.88
ACD/LogD (pH 5.5): -6.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability:
Surface Tension:
Molar Volume:

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