ChemSpider 2D Image | 2-{2-[2-(2-{4-[(alpha-D-Mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate | C45H61N5O12

2-{2-[2-(2-{4-[(α-D-Mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

  • Molecular FormulaC45H61N5O12
  • Average mass863.992 Da
  • Monoisotopic mass863.431702 Da
  • ChemSpider ID35034865
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-[3,6-Bis(diéthylamino)-9H-xanthén-9-yl]benzoate de 2-{2-[2-(2-{4-[(α-D-mannopyranosyloxy)méthyl]-1H-1,2,3-triazol-1-yl}éthoxy)éthoxy]éthoxy}éthyle [French] [ACD/IUPAC Name]
2-{2-[2-(2-{4-[(α-D-Mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate [ACD/IUPAC Name]
2-{2-[2-(2-{4-[(α-D-Mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl-2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-, 2-[2-[2-[2-[4-[(α-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 944.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.9±3.0 kJ/mol
Flash Point: 524.8±37.1 °C
Index of Refraction: 1.608
Molar Refractivity: 225.9±0.5 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 52.07
ACD/KOC (pH 5.5): 239.12
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1096.17
ACD/KOC (pH 7.4): 5034.30
Polar Surface Area: 200 Å2
Polarizability: 89.5±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 653.4±7.0 cm3

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