ChemSpider 2D Image | (4R,5R)-N-Methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium | C16H21N2O

(4R,5R)-N-Methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium

  • Molecular FormulaC16H21N2O
  • Average mass257.350 Da
  • Monoisotopic mass257.164825 Da
  • ChemSpider ID28532793

  • Charge - Charge

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4R,5R)-N-Methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [German] [ACD/IUPAC Name]
(4R,5R)-N-Methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium [ACD/IUPAC Name]
(4R,5R)-N-Méthyl-5-(2-méthyl-3-oxopropyl)-1,3,4,5-tétrahydrobenzo[cd]indol-4-aminium [French] [ACD/IUPAC Name]
Benz[cd]indole-5-propanal, 1,3,4,5-tetrahydro-α-methyl-4-(methylamino)-, conjugate monoacid, (4R,5R)- [ACD/Index Name]
(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium
dihydrochanoclavine-I aldehyde
dihydrochanoclavine-I aldehyde cation
dihydrochanoclavine-I aldehyde(1+)
  • Miscellaneous

    • Chemical Class:

      A cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. ChEBI CHEBI:65032

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

Density:
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.36
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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