ChemSpider 2D Image | N-(7-Chloro-4-quinolinyl)-N'-(2-{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}ethyl)-1,2-ethanediamine | C28H38ClN3O5

N-(7-Chloro-4-quinolinyl)-N'-(2-{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}ethyl)-1,2-ethanediamine

  • Molecular FormulaC28H38ClN3O5
  • Average mass532.071 Da
  • Monoisotopic mass531.250000 Da
  • ChemSpider ID59004551

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,2-Ethanediamine, N1-(7-chloro-4-quinolinyl)-N2-[2-[[(3R,5aS,6R,8aS,9R,10R,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]ethyl]- [ACD/Index Name]
N-(7-Chlor-4-chinolinyl)-N'-(2-{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}ethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(7-Chloro-4-quinoléinyl)-N'-(2-{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}éthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-(7-Chloro-4-quinolinyl)-N'-(2-{[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}ethyl)-1,2-ethanediamine [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 142.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 10.85
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 868.86
ACD/KOC (pH 7.4): 2445.15
Polar Surface Area: 83 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 411.2±5.0 cm3

Click to predict properties on the Chemicalize site


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