1-hexylpyridin-1-ium hexafluorophosphate

C11H18F6NP — CID 2734177

IUPAC1-hexylpyridin-1-ium hexafluorophosphate
SMILESCCCCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N.F6P/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-7(2,3,4,5)6/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyDKRTWJPQQYAIHH-UHFFFAOYSA-N
MW309.23 g/mol
LogP5.94
Rot. Bonds5

About 1-hexylpyridin-1-ium hexafluorophosphate

1-hexylpyridin-1-ium hexafluorophosphate (PubChem CID 2734177) has the molecular formula C11H18F6NP and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-hexylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-hexylpyridin-1-ium hexafluorophosphate
PubChem CID2734177
Molecular FormulaC11H18F6NP
Molecular Weight309.23 g/mol
Exact Mass309.11
IUPAC Name1-hexylpyridin-1-ium hexafluorophosphate
SMILESCCCCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N.F6P/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-7(2,3,4,5)6/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1
InChIKeyDKRTWJPQQYAIHH-UHFFFAOYSA-N
XLogP5.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.23
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-hexylpyridin-1-ium hexafluorophosphate (CID 2734177) is 1-hexylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-hexylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-hexylpyridin-1-ium hexafluorophosphate is CCCCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-hexylpyridin-1-ium hexafluorophosphate?
The InChIKey is DKRTWJPQQYAIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.F6P/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-7(2,3,4,5)6/h5,7-8,10-11H,2-4,6,9H2,1H3;/q+1;-1.
What are the key properties of 1-hexylpyridin-1-ium hexafluorophosphate?
1-hexylpyridin-1-ium hexafluorophosphate has a molecular weight of 309.23 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 2734177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).