1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate

C10H17F6N2OP — CID 174755182

IUPAC1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
SMILESCCCCCC(=O)n1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H17N2O.F6P/c1-3-4-5-6-10(13)12-8-7-11(2)9-12;1-7(2,3,4,5)6/h7-9H,3-6H2,1-2H3;/q+1;-1
InChIKeyZDSSMEDLBKISJO-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.92
Rot. Bonds4

About 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate

1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate (PubChem CID 174755182) has the molecular formula C10H17F6N2OP and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
PubChem CID174755182
Molecular FormulaC10H17F6N2OP
Molecular Weight326.22 g/mol
Exact Mass326.10
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
SMILESCCCCCC(=O)n1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H17N2O.F6P/c1-3-4-5-6-10(13)12-8-7-11(2)9-12;1-7(2,3,4,5)6/h7-9H,3-6H2,1-2H3;/q+1;-1
InChIKeyZDSSMEDLBKISJO-UHFFFAOYSA-N
XLogP4.92
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(3-methylimidazol-3-ium-1-yl)decan-1-one chloride
CID 13481237
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
2-ethylsulfanyl-1-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 175589463
1-pyrrol-1-yltetradecan-1-one
CID 91591634
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
(3-methylimidazol-3-ium-1-yl)-phenylmethanone hexafluorophosphate
CID 139450571
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate (CID 174755182) is 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate is CCCCCC(=O)n1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate?
The InChIKey is ZDSSMEDLBKISJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O.F6P/c1-3-4-5-6-10(13)12-8-7-11(2)9-12;1-7(2,3,4,5)6/h7-9H,3-6H2,1-2H3;/q+1;-1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate?
1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate has a molecular weight of 326.22 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate is sourced from PubChem (CID 174755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).