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

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

  • Molecular FormulaC30H38N4O4S2
  • Average mass582.777 Da
  • Monoisotopic mass582.233459 Da
  • ChemSpider ID439990

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-(3-pyridinylmethyl)- [ACD/Index Name]
3-Methylen-1,5-bis[(4-methylphenyl)sulfonyl]-9-(3-pyridinylmethyl)-1,5,9-triazacyclododecan [German] [ACD/IUPAC Name]
3-Methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(3-pyridinylmethyl)-1,5,9-triazacyclododecane [ACD/IUPAC Name]
3-Méthylène-1,5-bis[(4-méthylphényl)sulfonyl]-9-(3-pyridinylméthyl)-1,5,9-triazacyclododécane [French] [ACD/IUPAC Name]
3-Methylene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane
3-methylidene-1,5-bis[(4-methylphenyl)sulfonyl]-9-(pyridin-3-ylmethyl)-1,5,9-triazacyclododecane
3-methylene-9-pyridin-3-ylmethyl-1,5-bis-(toluene-4-sulfonyl)-1,5,9-triaza-cyclododecane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL409826/

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

AIDS166251 [DBID]
AIDS-166251 [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: 722.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.6±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): 3.04
ACD/BCF (pH 5.5): 46.13
ACD/KOC (pH 5.5): 173.43
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1500.54
ACD/KOC (pH 7.4): 5641.77
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

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