ChemSpider 2D Image | 4-[(Diaminomethylene)amino]butyl 7-heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate | C27H48N6O2

4-[(Diaminomethylene)amino]butyl 7-heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate

  • Molecular FormulaC27H48N6O2
  • Average mass488.709 Da
  • Monoisotopic mass488.383881 Da
  • ChemSpider ID57511232

More details:

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

1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,4,6,7,8,8a-hexahydro-4-pentyl-, 4-[(diaminomethylene)amino]butyl ester [ACD/Index Name]
4-[(Diaminomethylen)amino]butyl-7-heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylen-3-carboxylat [German] [ACD/IUPAC Name]
4-[(Diaminomethylene)amino]butyl 7-heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate [ACD/IUPAC Name]
7-Heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 4-[(diaminométhylène)amino]butyle [French] [ACD/IUPAC 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: 626.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.4±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 21.50
ACD/KOC (pH 5.5): 43.93
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 21.53
ACD/KOC (pH 7.4): 43.99
Polar Surface Area: 118 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 401.7±7.0 cm3

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