ChemSpider 2D Image | 4-Methyl-5-{[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl}isoquinoliniumato | C16H23N3O2S

4-Methyl-5-{[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl}isoquinoliniumato

  • Molecular FormulaC16H23N3O2S
  • Average mass321.437 Da
  • Monoisotopic mass321.149994 Da
  • ChemSpider ID76963042

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Methyl-5-{[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl}isochinolinium [German] [ACD/IUPAC Name]
4-Méthyl-5-{[(2S)-2-méthyl-1,4-diazépan-4-ium-1-yl]sulfonyl}isoquinoléinium [French] [ACD/IUPAC Name]
4-Methyl-5-{[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl}isoquinoliniumato [ACD/IUPAC Name]
Isoquinoline, 5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]-4-methyl-, conjugate diacid [ACD/Index Name]
4-methyl-5-[(2S)-2-methyl-1,4-diazepan-4-ium-1-sulfonyl]isoquinolin-2-ium

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

Density:
Boiling Point: 519.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.0±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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