1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate

C9H17F6N2P — CID 11243457

IUPAC1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate
SMILESCCCCn1cc[n+](C)c1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H17N2.F6P/c1-4-5-6-11-8-7-10(3)9(11)2;1-7(2,3,4,5)6/h7-8H,4-6H2,1-3H3;/q+1;-1
InChIKeyJWFPQAXAGSAKRF-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.80
Rot. Bonds3

About 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate

1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate (PubChem CID 11243457) has the molecular formula C9H17F6N2P and a molecular weight of 298.21 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate
PubChem CID11243457
Molecular FormulaC9H17F6N2P
Molecular Weight298.21 g/mol
Exact Mass298.10
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate
SMILESCCCCn1cc[n+](C)c1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H17N2.F6P/c1-4-5-6-11-8-7-10(3)9(11)2;1-7(2,3,4,5)6/h7-8H,4-6H2,1-3H3;/q+1;-1
InChIKeyJWFPQAXAGSAKRF-UHFFFAOYSA-N
XLogP4.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.80
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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Related Compounds

CID 61347
CID 61347
CID 15617
CID 15617
CID 22078297
CID 22078297
CID 2734243
CID 2734243
CID 2734223
CID 2734223
CID 529334
CID 529334
CID 2734161
CID 2734161
CID 2775940
CID 2775940
CID 2769348
CID 2769348
CID 78002
CID 78002
CID 11460221
CID 11460221
CID 24944555
CID 24944555

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate (CID 11243457) is 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate is CCCCn1cc[n+](C)c1C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate?
The InChIKey is JWFPQAXAGSAKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.F6P/c1-4-5-6-11-8-7-10(3)9(11)2;1-7(2,3,4,5)6/h7-8H,4-6H2,1-3H3;/q+1;-1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate?
1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate has a molecular weight of 298.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 11243457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).