4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride

C28H59ClN2 — CID 21224588

IUPAC4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
SMILESCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-]
InChIInChI=1S/C27H53N.CH5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-24-28(25-22-27)26-23-27;1-2;/h2-26H2,1H3;2H2,1H3;1H
InChIKeyQQKICFVAYJAICE-UHFFFAOYSA-N
MW459.25 g/mol
LogP4.77
Rot. Bonds19

About 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride

4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride (PubChem CID 21224588) has the molecular formula C28H59ClN2 and a molecular weight of 459.25 g/mol. Its IUPAC name is 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride.

Molecular Properties

Compound Name4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
PubChem CID21224588
Molecular FormulaC28H59ClN2
Molecular Weight459.25 g/mol
Exact Mass458.44
IUPAC Name4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
SMILESCCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-]
InChIInChI=1S/C27H53N.CH5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-24-28(25-22-27)26-23-27;1-2;/h2-26H2,1H3;2H2,1H3;1H
InChIKeyQQKICFVAYJAICE-UHFFFAOYSA-N
XLogP4.77
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
4-docosyl-1-azabicyclo[2.2.2]octan-2-amine
CID 21224616
4-hexyl-1-azabicyclo[2.2.2]octan-2-amine
CID 21224575
1-pentylbicyclo[2.2.2]octane
CID 13184608
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
undecane chloride
CID 19736895
1-hexyladamantane
CID 585171
1,1-dioctylcyclopentane
CID 54295272

Frequently Asked Questions

What is the IUPAC name of 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride?
The IUPAC name of 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride (CID 21224588) is 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride.
What is the SMILES notation for 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride?
The canonical SMILES for 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride is CCCCCCCCCCCCCCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-].
What is the InChIKey of 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride?
The InChIKey is QQKICFVAYJAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N.CH5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21-24-28(25-22-27)26-23-27;1-2;/h2-26H2,1H3;2H2,1H3;1H.
What are the key properties of 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride?
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride has a molecular weight of 459.25 g/mol, XLogP of 4.77, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride is sourced from PubChem (CID 21224588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).