ChemSpider 2D Image | 1-[12-{[4-(2-Hydroxyethyl)-1-piperazinyl]carbonyl}-9-(3-methylbutyl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone | C28H46N4O3

1-[12-{[4-(2-Hydroxyethyl)-1-piperazinyl]carbonyl}-9-(3-methylbutyl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone

  • Molecular FormulaC28H46N4O3
  • Average mass486.690 Da
  • Monoisotopic mass486.356995 Da
  • ChemSpider ID77202692

More details:

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

1-[12-{[4-(2-Hydroxyethyl)-1-piperazinyl]carbonyl}-9-(3-methylbutyl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[12-{[4-(2-Hydroxyethyl)-1-piperazinyl]carbonyl}-9-(3-methylbutyl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl]ethanone [ACD/IUPAC Name]
1-[12-{[4-(2-Hydroxyéthyl)-1-pipérazinyl]carbonyl}-9-(3-méthylbutyl)-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododécin-1(2H)-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3,4,5,6,7,8,9,10-octahydro-12-[[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl]-9-(3-methylbutyl)-1,9-benzodiazacyclododecin-1(2H)-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: 698.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 376.0±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 26.89
Polar Surface Area: 67 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 454.8±3.0 cm3

Click to predict properties on the Chemicalize site


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