ChemSpider 2D Image | (1R,2S,3r,4R,5S,6s)-6-[({1-[(1-Methyl-1H-benzotriazol-6-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,2,3,4,5-cyclohexanepentol | C17H23N7O5

(1R,2S,3r,4R,5S,6s)-6-[({1-[(1-Methyl-1H-benzotriazol-6-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,2,3,4,5-cyclohexanepentol

  • Molecular FormulaC17H23N7O5
  • Average mass405.408 Da
  • Monoisotopic mass405.176056 Da
  • ChemSpider ID26345839

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,3r,4R,5S,6s)-6-[({1-[(1-Methyl-1H-benzotriazol-6-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,2,3,4,5-cyclohexanepentol [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-[({1-[(1-Méthyl-1H-benzotriazol-6-yl)méthyl]-1H-1,2,3-triazol-4-yl}méthyl)amino]-1,2,3,4,5-cyclohexanepentol [French] [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-6-[({1-[(1-Methyl-1H-benzotriazol-6-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amino]-1,2,3,4,5-cyclohexanpentol [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclohexanepentol, 6-[[[1-[(1-methyl-1H-1,2,3-benzotriazol-6-yl)methyl]-1H-1,2,3-triazol-4-yl]methyl]amino]-, (1α,2β,3α,4β,5α,6β)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 701.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 378.1±35.7 °C
Index of Refraction: 1.832
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.08
Polar Surface Area: 175 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 86.6±7.0 dyne/cm
Molar Volume: 222.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement