ChemSpider 2D Image | 1-{[(1s,4s)-Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.1~3,7~]decan]-4-ylacetyl]amino}-2-methyl-2-propanaminium | C22H37N2O4

1-{[(1s,4s)-Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decan]-4-ylacetyl]amino}-2-methyl-2-propanaminium

  • Molecular FormulaC22H37N2O4
  • Average mass393.540 Da
  • Monoisotopic mass393.274780 Da
  • ChemSpider ID128920299

  • Charge - Charge

    defined stereocentres - 2 of 7 defined stereocentres

More details:

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

1-{[(1s,4s)-Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decan]-4-ylacetyl]amino}-2-methyl-2-propanaminium [ACD/IUPAC Name]
Dispiro[cyclohexane-1,3'-[1,2,4]trioxolane-5',2''-tricyclo[3.3.1.13,7]decane]-4-acetamide, N-(2-amino-2-methylpropyl)-, conjugate monoacid [ACD/Index Name]
arterolane cation
arterolane(1+)
  • Miscellaneous

    • Chemical Class:

      A primary ammonium ion that is the conjugate acid of arterolane, resulting from the protonation of the primary amino group. Major species at pH 7.3. ChEBI CHEBI:155928

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

Density:
Boiling Point: 572.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 18.46
Polar Surface Area: 84 Å2
Polarizability:
Surface Tension:
Molar Volume:

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