1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate

C17H23F6N2P — CID 177370087

IUPAC1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCCCCCCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H23N2.F6P/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;1-7(2,3,4,5)6/h7-12,14-15H,2-6,13H2,1H3;/q+1;-1
InChIKeyPHIZXEMVEQFUMV-UHFFFAOYSA-N
MW400.35 g/mol
LogP7.39
Rot. Bonds7

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

1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (PubChem CID 177370087) has the molecular formula C17H23F6N2P and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
PubChem CID177370087
Molecular FormulaC17H23F6N2P
Molecular Weight400.35 g/mol
Exact Mass400.15
IUPAC Name1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
SMILESCCCCCCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H23N2.F6P/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;1-7(2,3,4,5)6/h7-12,14-15H,2-6,13H2,1H3;/q+1;-1
InChIKeyPHIZXEMVEQFUMV-UHFFFAOYSA-N
XLogP7.39
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate (CID 177370087) is 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is CCCCCCC[n+]1ccc(-c2ccncc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
The InChIKey is PHIZXEMVEQFUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2.F6P/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;1-7(2,3,4,5)6/h7-12,14-15H,2-6,13H2,1H3;/q+1;-1.
What are the key properties of 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate?
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate has a molecular weight of 400.35 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 177370087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).