ChemSpider 2D Image | 1-(4-{4-[(4R,5R)-3,3-Dibutyl-4-hydroxy-7,8-dimethoxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}butyl)-4-aza-1-azoniabicyclo[2.2.2]octane | C36H55N2O6S

1-(4-{4-[(4R,5R)-3,3-Dibutyl-4-hydroxy-7,8-dimethoxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}butyl)-4-aza-1-azoniabicyclo[2.2.2]octane

  • Molecular FormulaC36H55N2O6S
  • Average mass643.896 Da
  • Monoisotopic mass643.377563 Da
  • ChemSpider ID58145101

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(4-{4-[(4R,5R)-3,3-Dibutyl-4-hydroxy-7,8-dimethoxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}butyl)-4-aza-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-(4-{4-[(4R,5R)-3,3-Dibutyl-4-hydroxy-7,8-dimethoxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}butyl)-4-aza-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-(4-{4-[(4R,5R)-3,3-Dibutyl-4-hydroxy-7,8-diméthoxy-1,1-dioxydo-2,3,4,5-tétrahydro-1-benzothiépin-5-yl]phénoxy}butyl)-4-aza-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-[4-[4-[(4R,5R)-3,3-dibutyl-2,3,4,5-tetrahydro-4-hydroxy-7,8-dimethoxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]butyl]- [ACD/Index Name]
(4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1&λ;6-benzothiepin-4-ol
SC-435

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: 8
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 92.04
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 99.77
Polar Surface Area: 94 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement