ChemSpider 2D Image | (4R,5R)-N-Methyl-5-[(1E)-2-methyl-3-oxo-1-propen-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium | C16H19N2O

(4R,5R)-N-Methyl-5-[(1E)-2-methyl-3-oxo-1-propen-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium

  • Molecular FormulaC16H19N2O
  • Average mass255.334 Da
  • Monoisotopic mass255.149185 Da
  • ChemSpider ID28533614

  • 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)-N-Methyl-5-[(1E)-2-methyl-3-oxo-1-propen-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [German] [ACD/IUPAC Name]
(4R,5R)-N-Methyl-5-[(1E)-2-methyl-3-oxo-1-propen-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [ACD/IUPAC Name]
(4R,5R)-N-Méthyl-5-[(1E)-2-méthyl-3-oxo-1-propén-1-yl]-1,3,4,5-tétrahydrobenzo[cd]indol-4-aminium [French] [ACD/IUPAC Name]
2-Propenal, 2-methyl-3-[(4R,5R)-1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, conjugate monoacid, (2E)- [ACD/Index Name]
(4R,5R)-N-methyl-5-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium
chanoclavine-I aldehyde
chanoclavine-I aldehyde(1+)
  • Miscellaneous

    • Chemical Class:

      An indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 ChEBI CHEBI:71487

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

Density:
Boiling Point: 474.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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