ChemSpider 2D Image | 3-Methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecane | C30H38N4O4S2

3-Methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecane

  • Molecular FormulaC30H38N4O4S2
  • Average mass582.777 Da
  • Monoisotopic mass582.233459 Da
  • ChemSpider ID351273

More details:

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

1,5,9-Triazacyclododecane, 3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(2-pyridinylmethyl)- [ACD/Index Name]
3-Methylen-1,5-bis[(4-methylphenyl)sulfonyl]-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecan [German] [ACD/IUPAC Name]
3-Methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecane [ACD/IUPAC Name]
3-Méthylène-1,5-bis[(4-méthylphényl)sulfonyl]-9-(2-pyridinylméthyl)-1,5,9-triazacyclododécane [French] [ACD/IUPAC Name]
3-Methylene-1,5-bis((4-methylphenyl)sulfonyl)-9-(2-pyridinylmethyl)-1,5,9-triazacyclododecane
CADA ANALOGS

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

AIDS153685 [DBID]
AIDS-153685 [DBID]
NSC701795 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.5±35.7 °C
Index of Refraction: 1.642
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 89.18
ACD/KOC (pH 5.5): 335.32
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1863.84
ACD/KOC (pH 7.4): 7007.72
Polar Surface Area: 108 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 445.8±5.0 cm3

Click to predict properties on the Chemicalize site


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