1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate

C13H15F6N2P — CID 46889418

IUPAC1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H15N2.F6P/c1-2-9-15-10-5-13(6-11-15)12-3-7-14-8-4-12;1-7(2,3,4,5)6/h3-8,10-11H,2,9H2,1H3;/q+1;-1
InChIKeySANCVFOXONWLRN-UHFFFAOYSA-N
MW344.24 g/mol
LogP5.83
Rot. Bonds3

About 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate

1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (PubChem CID 46889418) has the molecular formula C13H15F6N2P and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
PubChem CID46889418
Molecular FormulaC13H15F6N2P
Molecular Weight344.24 g/mol
Exact Mass344.09
IUPAC Name1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C13H15N2.F6P/c1-2-9-15-10-5-13(6-11-15)12-3-7-14-8-4-12;1-7(2,3,4,5)6/h3-8,10-11H,2,9H2,1H3;/q+1;-1
InChIKeySANCVFOXONWLRN-UHFFFAOYSA-N
XLogP5.83
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.24
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (CID 46889418) is 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is CCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The InChIKey is SANCVFOXONWLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2.F6P/c1-2-9-15-10-5-13(6-11-15)12-3-7-14-8-4-12;1-7(2,3,4,5)6/h3-8,10-11H,2,9H2,1H3;/q+1;-1.
What are the key properties of 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate has a molecular weight of 344.24 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 46889418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).