ChemSpider 2D Image | (4R,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium | C16H21N2O


  • Molecular FormulaC16H21N2O
  • Average mass257.350 Da
  • Monoisotopic mass257.164825 Da
  • ChemSpider ID28639155
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [German] [ACD/IUPAC Name]
(4R,5R)-5-[(1E)-3-Hydroxy-2-methyl-1-propen-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [ACD/IUPAC Name]
(4R,5R)-5-[(1E)-3-Hydroxy-2-méthyl-1-propén-1-yl]-N-méthyl-1,3,4,5-tétrahydrobenzo[cd]indol-4-aminium [French] [ACD/IUPAC Name]
2-Propen-1-ol, 2-methyl-3-[(4R,5R)-1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, conjugate monoacid, (2E)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. ChEBI CHEBI:72949

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

Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.1±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.51
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): 1.17
Polar Surface Area: 53 Å2
Surface Tension:
Molar Volume:

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