ChemSpider 2D Image | 1-[4-({4-[(4S,5S)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}methyl)benzyl]-4-aza-1-azoniabicyclo[2.2.2]octane | C40H56N3O4S

1-[4-({4-[(4S,5S)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}methyl)benzyl]-4-aza-1-azoniabicyclo[2.2.2]octane

  • Molecular FormulaC40H56N3O4S
  • Average mass674.955 Da
  • Monoisotopic mass674.398621 Da
  • ChemSpider ID8050701

  • 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-[(4S,5S)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}methyl)benzyl]-4-aza-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-[4-({4-[(4S,5S)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]phenoxy}methyl)benzyl]-4-aza-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-[4-({4-[(4S,5S)-3,3-Dibutyl-7-(diméthylamino)-4-hydroxy-1,1-dioxydo-2,3,4,5-tétrahydro-1-benzothiépin-5-yl]phénoxy}méthyl)benzyl]-4-aza-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-[[4-[[4-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]- [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: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.11
ACD/KOC (pH 5.5): 324.22
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.42
ACD/KOC (pH 7.4): 342.68
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

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