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

C14H29N2+ — CID 4637382

IUPAC1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C14H29N2/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16/h2-14H2,1H3/q+1
InChIKeyFGTUYJRPWRPJNQ-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.49
Rot. Bonds7

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

1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 4637382) has the molecular formula C14H29N2+ and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID4637382
Molecular FormulaC14H29N2+
Molecular Weight225.40 g/mol
Exact Mass225.23
IUPAC Name1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C14H29N2/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16/h2-14H2,1H3/q+1
InChIKeyFGTUYJRPWRPJNQ-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.49
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-octyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 4637382) is 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCCCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is FGTUYJRPWRPJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2/c1-2-3-4-5-6-7-11-16-12-8-15(9-13-16)10-14-16/h2-14H2,1H3/q+1.
What are the key properties of 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 225.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 4637382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).