1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate

C9H20F6NP — CID 53316409

IUPAC1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H20N.F6P/c1-3-4-7-10(2)8-5-6-9-10;1-7(2,3,4,5)6/h3-9H2,1-2H3;/q+1;-1
InChIKeyHCGXEKKFZYYPFF-UHFFFAOYSA-N
MW287.23 g/mol
LogP5.41
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate

1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate (PubChem CID 53316409) has the molecular formula C9H20F6NP and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate
PubChem CID53316409
Molecular FormulaC9H20F6NP
Molecular Weight287.23 g/mol
Exact Mass287.12
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)CCCC1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H20N.F6P/c1-3-4-7-10(2)8-5-6-9-10;1-7(2,3,4,5)6/h3-9H2,1-2H3;/q+1;-1
InChIKeyHCGXEKKFZYYPFF-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.23
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate (CID 53316409) is 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate is CCCC[N+]1(C)CCCC1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate?
The InChIKey is HCGXEKKFZYYPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.F6P/c1-3-4-7-10(2)8-5-6-9-10;1-7(2,3,4,5)6/h3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate?
1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate has a molecular weight of 287.23 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate is sourced from PubChem (CID 53316409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).