1-methyl-3-octylimidazol-1-ium hexafluorophosphate

C12H23F6N2P — CID 2734243

IUPAC1-methyl-3-octylimidazol-1-ium hexafluorophosphate
SMILESCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyGRCIJNHHTXBJAK-UHFFFAOYSA-N
MW340.29 g/mol
LogP6.06
Rot. Bonds7

About 1-methyl-3-octylimidazol-1-ium hexafluorophosphate

1-methyl-3-octylimidazol-1-ium hexafluorophosphate (PubChem CID 2734243) has the molecular formula C12H23F6N2P and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium hexafluorophosphate
PubChem CID2734243
Molecular FormulaC12H23F6N2P
Molecular Weight340.29 g/mol
Exact Mass340.15
IUPAC Name1-methyl-3-octylimidazol-1-ium hexafluorophosphate
SMILESCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyGRCIJNHHTXBJAK-UHFFFAOYSA-N
XLogP6.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 56.06
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium hexafluorophosphate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium hexafluorophosphate (CID 2734243) is 1-methyl-3-octylimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium hexafluorophosphate is CCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium hexafluorophosphate?
The InChIKey is GRCIJNHHTXBJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium hexafluorophosphate?
1-methyl-3-octylimidazol-1-ium hexafluorophosphate has a molecular weight of 340.29 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 2734243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).