1-butylpyridin-1-ium hexafluorophosphate

C9H14F6NP — CID 2734176

IUPAC1-butylpyridin-1-ium hexafluorophosphate
SMILESCCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H14N.F6P/c1-2-3-7-10-8-5-4-6-9-10;1-7(2,3,4,5)6/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1
InChIKeyCTMFVASPBJWPFC-UHFFFAOYSA-N
MW281.18 g/mol
LogP5.16
Rot. Bonds3

About 1-butylpyridin-1-ium hexafluorophosphate

1-butylpyridin-1-ium hexafluorophosphate (PubChem CID 2734176) has the molecular formula C9H14F6NP and a molecular weight of 281.18 g/mol. Its IUPAC name is 1-butylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butylpyridin-1-ium hexafluorophosphate
PubChem CID2734176
Molecular FormulaC9H14F6NP
Molecular Weight281.18 g/mol
Exact Mass281.08
IUPAC Name1-butylpyridin-1-ium hexafluorophosphate
SMILESCCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H14N.F6P/c1-2-3-7-10-8-5-4-6-9-10;1-7(2,3,4,5)6/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1
InChIKeyCTMFVASPBJWPFC-UHFFFAOYSA-N
XLogP5.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.18
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-butylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-butylpyridin-1-ium hexafluorophosphate (CID 2734176) is 1-butylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-butylpyridin-1-ium hexafluorophosphate is CCCC[n+]1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butylpyridin-1-ium hexafluorophosphate?
The InChIKey is CTMFVASPBJWPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.F6P/c1-2-3-7-10-8-5-4-6-9-10;1-7(2,3,4,5)6/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1.
What are the key properties of 1-butylpyridin-1-ium hexafluorophosphate?
1-butylpyridin-1-ium hexafluorophosphate has a molecular weight of 281.18 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 2734176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).