ChemSpider 2D Image | N,N-Dimethyl-3-sulfo-N-(3-{[(3alpha,5beta,7alpha,8xi,9xi,10xi,12alpha,13xi,14xi,17xi,20xi)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium | C32H59N2O7S

N,N-Dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium

  • Molecular FormulaC32H59N2O7S
  • Average mass615.885 Da
  • Monoisotopic mass615.403992 Da
  • ChemSpider ID5289057

  • Charge - Charge

    defined stereocentres - 4 of 11 defined stereocentres

More details:

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

1-Propanaminium, N,N-dimethyl-3-sulfo-N-[3-[[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]- [ACD/Index Name]
N,N-Dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [ACD/IUPAC Name]
N,N-Dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [German] [ACD/IUPAC Name]
N,N-Diméthyl-3-sulfo-N-(3-{[(3α,5β,7α,8ξ,9ξ,10ξ,12α,13ξ,14ξ,17ξ,20ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [French] [ACD/IUPAC 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: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: -4.19
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability:
Surface Tension:
Molar Volume:

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