1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate

C10H18F6NP — CID 175999412

IUPAC1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)C=CC=CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H18N.F6P/c1-3-4-8-11(2)9-6-5-7-10-11;1-7(2,3,4,5)6/h5-7,9H,3-4,8,10H2,1-2H3;/q+1;-1
InChIKeyLQFZGXOGHCSPSE-UHFFFAOYSA-N
MW297.22 g/mol
LogP5.70
Rot. Bonds3

About 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate

1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate (PubChem CID 175999412) has the molecular formula C10H18F6NP and a molecular weight of 297.22 g/mol. Its IUPAC name is 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
PubChem CID175999412
Molecular FormulaC10H18F6NP
Molecular Weight297.22 g/mol
Exact Mass297.11
IUPAC Name1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)C=CC=CC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H18N.F6P/c1-3-4-8-11(2)9-6-5-7-10-11;1-7(2,3,4,5)6/h5-7,9H,3-4,8,10H2,1-2H3;/q+1;-1
InChIKeyLQFZGXOGHCSPSE-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.22
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-methyl-2H-pyridin-1-ium bromide
CID 129314079
1-butyl-1-methyl-2H-pyridin-1-ium chloride
CID 19979781
1-butyl-1-propyl-2H-pyridin-1-ium
CID 141109000
1-butyl-1-methylpyrrol-1-ium bromide
CID 141263825
1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine
CID 175395110
bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
CID 141234390
bis(trifluoromethylsulfonyl)azanide;1-ethyl-1-heptyl-2H-pyridin-1-ium
CID 141234405
CID 164677407
CID 164677407
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate (CID 175999412) is 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate is CCCC[N+]1(C)C=CC=CC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate?
The InChIKey is LQFZGXOGHCSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N.F6P/c1-3-4-8-11(2)9-6-5-7-10-11;1-7(2,3,4,5)6/h5-7,9H,3-4,8,10H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate?
1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate has a molecular weight of 297.22 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 175999412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).