1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane

C12H25N2+ — CID 25096198

IUPAC1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C12H25N2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14/h2-12H2,1H3/q+1
InChIKeyXGOAHBLTTCWDOT-UHFFFAOYSA-N
MW197.35 g/mol
LogP1.71
Rot. Bonds5

About 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane

1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 25096198) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID25096198
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C12H25N2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14/h2-12H2,1H3/q+1
InChIKeyXGOAHBLTTCWDOT-UHFFFAOYSA-N
XLogP1.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 25096198) is 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is XGOAHBLTTCWDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2/c1-2-3-4-5-9-14-10-6-13(7-11-14)8-12-14/h2-12H2,1H3/q+1.
What are the key properties of 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 197.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 25096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).