ChemSpider 2D Image | 1-{5-Isobutyl-8-[3-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone | C30H47N5O2

1-{5-Isobutyl-8-[3-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone

  • Molecular FormulaC30H47N5O2
  • Average mass509.727 Da
  • Monoisotopic mass509.372986 Da
  • ChemSpider ID114678875

More details:

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

1-{5-Isobutyl-8-[3-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-{5-Isobutyl-8-[3-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundecin-1-yl}-3-methyl-1-butanone [ACD/IUPAC Name]
1-{5-Isobutyl-8-[3-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5,6,7,8,9-octahydro-1H-1,5,8-benzotriazacycloundécin-1-yl}-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 3-methyl-1-[2,3,4,5,6,7,8,9-octahydro-8-[3-[2-(1-methylethyl)-1H-imidazol-1-yl]-1-oxopropyl]-5-(2-methylpropyl)-1H-1,5,8-benzotriazacycloundecin-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 152.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 81.40
ACD/KOC (pH 7.4): 356.14
Polar Surface Area: 62 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 466.6±7.0 cm3

Click to predict properties on the Chemicalize site


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