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

C16H35ClN2 — CID 21224613

IUPACmethylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
SMILESCCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-]
InChIInChI=1S/C15H29N.CH5N.ClH/c1-2-3-4-5-6-7-8-15-9-12-16(13-10-15)14-11-15;1-2;/h2-14H2,1H3;2H2,1H3;1H
InChIKeyBVVYDZOJTWAKIQ-UHFFFAOYSA-N
MW290.92 g/mol
LogP0.09
Rot. Bonds7

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

methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride (PubChem CID 21224613) has the molecular formula C16H35ClN2 and a molecular weight of 290.92 g/mol. Its IUPAC name is methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride.

Molecular Properties

Compound Namemethylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
PubChem CID21224613
Molecular FormulaC16H35ClN2
Molecular Weight290.92 g/mol
Exact Mass290.25
IUPAC Namemethylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
SMILESCCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-]
InChIInChI=1S/C15H29N.CH5N.ClH/c1-2-3-4-5-6-7-8-15-9-12-16(13-10-15)14-11-15;1-2;/h2-14H2,1H3;2H2,1H3;1H
InChIKeyBVVYDZOJTWAKIQ-UHFFFAOYSA-N
XLogP0.09
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.92
LogP ≤ 50.09
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

4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588
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 methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride?
The IUPAC name of methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride (CID 21224613) is methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride.
What is the SMILES notation for methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride?
The canonical SMILES for methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride is CCCCCCCCC12CCN(CC1)CC2.C[NH3+].[Cl-].
What is the InChIKey of methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride?
The InChIKey is BVVYDZOJTWAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.CH5N.ClH/c1-2-3-4-5-6-7-8-15-9-12-16(13-10-15)14-11-15;1-2;/h2-14H2,1H3;2H2,1H3;1H.
What are the key properties of methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride?
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride has a molecular weight of 290.92 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride is sourced from PubChem (CID 21224613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).