3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate

C9H17F6N2P — CID 174873390

IUPAC3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate
SMILESCC(C)CCC[n+]1cc[nH]c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H16N2.F6P/c1-9(2)4-3-6-11-7-5-10-8-11;1-7(2,3,4,5)6/h5,7-9H,3-4,6H2,1-2H3;/q;-1/p+1
InChIKeyQWDOLBVBQSXRAJ-UHFFFAOYSA-O
MW298.21 g/mol
LogP5.12
Rot. Bonds4

About 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate

3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate (PubChem CID 174873390) has the molecular formula C9H17F6N2P and a molecular weight of 298.21 g/mol. Its IUPAC name is 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate
PubChem CID174873390
Molecular FormulaC9H17F6N2P
Molecular Weight298.21 g/mol
Exact Mass298.10
IUPAC Name3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate
SMILESCC(C)CCC[n+]1cc[nH]c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H16N2.F6P/c1-9(2)4-3-6-11-7-5-10-8-11;1-7(2,3,4,5)6/h5,7-9H,3-4,6H2,1-2H3;/q;-1/p+1
InChIKeyQWDOLBVBQSXRAJ-UHFFFAOYSA-O
XLogP5.12
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.21
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-(7-methyloctan-2-yl)-1H-imidazol-3-ium
CID 87992028
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium
CID 69392059
3-(4-bromobutyl)-1H-imidazol-3-ium
CID 19909459
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
CID 87992027
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
CID 175672770

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate?
The IUPAC name of 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate (CID 174873390) is 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate?
The canonical SMILES for 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate is CC(C)CCC[n+]1cc[nH]c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate?
The InChIKey is QWDOLBVBQSXRAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2.F6P/c1-9(2)4-3-6-11-7-5-10-8-11;1-7(2,3,4,5)6/h5,7-9H,3-4,6H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate?
3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate has a molecular weight of 298.21 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 174873390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).