ChemSpider 2D Image | 5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isoquinolinyl]tetrazol-1-ide | C30H32N8O

5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isoquinolinyl]tetrazol-1-ide

  • Molecular FormulaC30H32N8O
  • Average mass520.628 Da
  • Monoisotopic mass520.269897 Da
  • ChemSpider ID62685800

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Isoquinolinone, 4-[4-[[(2S)-2-butyl-1,2-dihydro-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-2-methyl-3-(2H-tetrazol-5-yl)- [ACD/Index Name]
1H-Imidazo[4,5-b]pyridinium, 2-butyl-3-[[4-[1,2-dihydro-2-methyl-1-oxo-3-(1H-tetrazol-5-yl)-4-isoquinolinyl]phenyl]methyl]-2,3-dihydro-5,7-dimethyl-, inner salt, (2S)- [ACD/Index Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isochinolinyl]tetrazol-1-id [German] [ACD/IUPAC Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isochinolinyl]tetrazol-2-id [German] [ACD/IUPAC Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-diméthyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]méthyl}phényl)-2-méthyl-1-oxo-1,2-dihydro-3-isoquinoléinyl]tétrazol-1-ide [French] [ACD/IUPAC Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-diméthyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]méthyl}phényl)-2-méthyl-1-oxo-1,2-dihydro-3-isoquinoléinyl]tétrazol-2-ide [French] [ACD/IUPAC Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isoquinolinyl]tetrazol-1-ide [ACD/IUPAC Name]
5-[4-(4-{[(2S)-2-Butyl-5,7-dimethyl-1,2-dihydro-3H-imidazo[4,5-b]pyridin-4-ium-3-yl]methyl}phenyl)-2-methyl-1-oxo-1,2-dihydro-3-isoquinolinyl]tetrazol-2-ide [ACD/IUPAC Name]

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

Density:
Boiling Point: 770.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 419.5±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 9.70
ACD/KOC (pH 5.5): 39.03
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 14.96
ACD/KOC (pH 7.4): 60.22
Polar Surface Area: 88 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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