ChemSpider 2D Image | (5S)-1-[3-(Diethylammonio)propyl]-4-{[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate | C30H41N3O5

(5S)-1-[3-(Diethylammonio)propyl]-4-{[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate

  • Molecular FormulaC30H41N3O5
  • Average mass523.664 Da
  • Monoisotopic mass523.304626 Da
  • ChemSpider ID62392263

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-1-[3-(Diethylammonio)propyl]-4-{[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olat [German] [ACD/IUPAC Name]
(5S)-1-[3-(Diethylammonio)propyl]-4-{[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [ACD/IUPAC Name]
(5S)-1-[3-(Diéthylammonio)propyl]-4-{[5-(méthoxycarbonyl)-2,4-diméthyl-1H-pyrrol-3-yl]carbonyl}-5-[4-(2-méthyl-2-propanyl)phényl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [French] [ACD/IUPAC Name]
1H-Pyrrole-1-propanaminium, 2-[4-(1,1-dimethylethyl)phenyl]-N,N-diethyl-2,5-dihydro-4-hydroxy-3-[[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl]-5-oxo-, inner salt, (2S)- [ACD/Index Name]

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

Density:
Boiling Point: 708.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 28.73
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 30.76
Polar Surface Area: 107 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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