1-butyl-1-methylimidazol-1-ium hexafluorophosphate

C8H15F6N2P — CID 22042520

IUPAC1-butyl-1-methylimidazol-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)C=CN=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H15N2.F6P/c1-3-4-6-10(2)7-5-9-8-10;1-7(2,3,4,5)6/h5,7-8H,3-4,6H2,1-2H3;/q+1;-1
InChIKeyZADGFWVRITTZLV-UHFFFAOYSA-N
MW284.18 g/mol
LogP5.13
Rot. Bonds3

About 1-butyl-1-methylimidazol-1-ium hexafluorophosphate

1-butyl-1-methylimidazol-1-ium hexafluorophosphate (PubChem CID 22042520) has the molecular formula C8H15F6N2P and a molecular weight of 284.18 g/mol. Its IUPAC name is 1-butyl-1-methylimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-1-methylimidazol-1-ium hexafluorophosphate
PubChem CID22042520
Molecular FormulaC8H15F6N2P
Molecular Weight284.18 g/mol
Exact Mass284.09
IUPAC Name1-butyl-1-methylimidazol-1-ium hexafluorophosphate
SMILESCCCC[N+]1(C)C=CN=C1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H15N2.F6P/c1-3-4-6-10(2)7-5-9-8-10;1-7(2,3,4,5)6/h5,7-8H,3-4,6H2,1-2H3;/q+1;-1
InChIKeyZADGFWVRITTZLV-UHFFFAOYSA-N
XLogP5.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-1-methylimidazol-1-ium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-butyl-1-methylimidazol-1-ium hexafluorophosphate (CID 22042520) is 1-butyl-1-methylimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-1-methylimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-1-methylimidazol-1-ium hexafluorophosphate is CCCC[N+]1(C)C=CN=C1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-1-methylimidazol-1-ium hexafluorophosphate?
The InChIKey is ZADGFWVRITTZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.F6P/c1-3-4-6-10(2)7-5-9-8-10;1-7(2,3,4,5)6/h5,7-8H,3-4,6H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-methylimidazol-1-ium hexafluorophosphate?
1-butyl-1-methylimidazol-1-ium hexafluorophosphate has a molecular weight of 284.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 22042520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).