ChemSpider 2D Image | (2E)-N'-(4-Pyridinylmethyl)-N-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylmethyl]-N-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-2-butene-1,4-diamine | C29H35N5

(2E)-N'-(4-Pyridinylmethyl)-N-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylmethyl]-N-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-2-butene-1,4-diamine

  • Molecular FormulaC29H35N5
  • Average mass453.622 Da
  • Monoisotopic mass453.289246 Da
  • ChemSpider ID76790303

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-N'-(4-Pyridinylméthyl)-N-[(3R)-1,2,3,4-tétrahydro-3-isoquinoléinylméthyl]-N-[(8S)-5,6,7,8-tétrahydro-8-quinoléinyl]-2-butène-1,4-diamine [French] [ACD/IUPAC Name]
(2E)-N'-(4-Pyridinylmethyl)-N-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylmethyl]-N-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-2-butene-1,4-diamine [ACD/IUPAC Name]
(2E)-N'-(4-Pyridinylmethyl)-N-[(8S)-5,6,7,8-tetrahydro-8-chinolinyl]-N-[(3R)-1,2,3,4-tetrahydro-3-isochinolinylmethyl]-2-buten-1,4-diamin [German] [ACD/IUPAC Name]
2-Butene-1,4-diamine, N4-(4-pyridinylmethyl)-N1-[[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl]methyl]-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 7.58
ACD/KOC (pH 7.4): 44.25
Polar Surface Area: 53 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 384.0±5.0 cm3

Click to predict properties on the Chemicalize site


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