1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate

C12H13F6N2P — CID 15883226

IUPAC1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H13N2.F6P/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-7(2,3,4,5)6/h3-10H,2H2,1H3;/q+1;-1
InChIKeyCFGFZFSQZYGSDF-UHFFFAOYSA-N
MW330.21 g/mol
LogP5.44
Rot. Bonds2

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

1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (PubChem CID 15883226) has the molecular formula C12H13F6N2P and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
PubChem CID15883226
Molecular FormulaC12H13F6N2P
Molecular Weight330.21 g/mol
Exact Mass330.07
IUPAC Name1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H13N2.F6P/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-7(2,3,4,5)6/h3-10H,2H2,1H3;/q+1;-1
InChIKeyCFGFZFSQZYGSDF-UHFFFAOYSA-N
XLogP5.44
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.21
LogP ≤ 55.44
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-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (CID 15883226) is 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is CC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The InChIKey is CFGFZFSQZYGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2.F6P/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-7(2,3,4,5)6/h3-10H,2H2,1H3;/q+1;-1.
What are the key properties of 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate has a molecular weight of 330.21 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 15883226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).