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

C22H45N2+ — CID 11611423

IUPAC1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C22H45N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h2-22H2,1H3/q+1
InChIKeyYPKLQHHICPWJRD-UHFFFAOYSA-N
MW337.62 g/mol
LogP5.61
Rot. Bonds15

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

1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 11611423) has the molecular formula C22H45N2+ and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID11611423
Molecular FormulaC22H45N2+
Molecular Weight337.62 g/mol
Exact Mass337.36
IUPAC Name1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2
InChIInChI=1S/C22H45N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h2-22H2,1H3/q+1
InChIKeyYPKLQHHICPWJRD-UHFFFAOYSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.62
LogP ≤ 55.61
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-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 11611423) is 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane is CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is YPKLQHHICPWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h2-22H2,1H3/q+1.
What are the key properties of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane?
1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 337.62 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 11611423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).