ChemSpider 2D Image | 5-[(2-{[(2E)-3-(4-Bromophenyl)-2-propen-1-yl]ammonio}ethyl)sulfamoyl]isoquinolinium | C20H22BrN3O2S

5-[(2-{[(2E)-3-(4-Bromophenyl)-2-propen-1-yl]ammonio}ethyl)sulfamoyl]isoquinolinium

  • Molecular FormulaC20H22BrN3O2S
  • Average mass448.375 Da
  • Monoisotopic mass447.060516 Da
  • ChemSpider ID58170151

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

5-[(2-{[(2E)-3-(4-Bromophényl)-2-propén-1-yl]ammonio}éthyl)sulfamoyl]isoquinoléinium [French] [ACD/IUPAC Name]
5-[(2-{[(2E)-3-(4-Bromophenyl)-2-propen-1-yl]ammonio}ethyl)sulfamoyl]isoquinolinium [ACD/IUPAC Name]
5-[(2-{[(2E)-3-(4-Bromphenyl)-2-propen-1-yl]ammonio}ethyl)sulfamoyl]isochinolinium [German] [ACD/IUPAC Name]
5-Isoquinolinesulfonamide, N-[2-[[(2E)-3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-, conjugate diacid [ACD/Index Name]
5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium
N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)
  • Miscellaneous

    • Chemical Class:

      An organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. ChEBI CHEBI:131489

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

Density:
Boiling Point: 639.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 11.02
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 76.24
ACD/KOC (pH 7.4): 538.25
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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