ChemSpider 2D Image | 4-Carbamimidamidobutyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate | C25H46N6O2

4-Carbamimidamidobutyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate

  • Molecular FormulaC25H46N6O2
  • Average mass462.672 Da
  • Monoisotopic mass462.368225 Da
  • ChemSpider ID58859737

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2aS,3S,4R,7R,8aS)-4-Méthyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 4-carbamimidamidobutyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 2,2a,3,4,6,7,8,8a-octahydro-4-methyl-7-nonyl-, 4-[(aminoiminomethyl)amino]butyl ester, (2aS,3S,4R,7R,8aS)- [ACD/Index Name]
4-Carbamimidamidobutyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate [ACD/IUPAC Name]
4-Carbamimidamidobutyl-(2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-3-carboxylat [German] [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: 582.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 6.56
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 6.57
Polar Surface Area: 116 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 369.6±7.0 cm3

Click to predict properties on the Chemicalize site


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