3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate

C12H23F6N2P — CID 157262025

IUPAC3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
SMILESCCCCCCCCc1[nH]cc[n+]1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H22N2.F6P/c1-3-4-5-6-7-8-9-12-13-10-11-14(12)2;1-7(2,3,4,5)6/h10-11H,3-9H2,1-2H3;/q;-1/p+1
InChIKeyAXOMFHAHTVCKHT-UHFFFAOYSA-O
MW340.29 g/mol
LogP6.12
Rot. Bonds7

About 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate

3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate (PubChem CID 157262025) has the molecular formula C12H23F6N2P and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
PubChem CID157262025
Molecular FormulaC12H23F6N2P
Molecular Weight340.29 g/mol
Exact Mass340.15
IUPAC Name3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
SMILESCCCCCCCCc1[nH]cc[n+]1C.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C12H22N2.F6P/c1-3-4-5-6-7-8-9-12-13-10-11-14(12)2;1-7(2,3,4,5)6/h10-11H,3-9H2,1-2H3;/q;-1/p+1
InChIKeyAXOMFHAHTVCKHT-UHFFFAOYSA-O
XLogP6.12
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
2-hexyl-3-pentan-2-yl-1H-imidazol-3-ium hexafluorophosphate
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3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
CID 90333372
CID 90333372
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
CID 161347563
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate?
The IUPAC name of 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate (CID 157262025) is 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate?
The canonical SMILES for 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate is CCCCCCCCc1[nH]cc[n+]1C.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate?
The InChIKey is AXOMFHAHTVCKHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2.F6P/c1-3-4-5-6-7-8-9-12-13-10-11-14(12)2;1-7(2,3,4,5)6/h10-11H,3-9H2,1-2H3;/q;-1/p+1.
What are the key properties of 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate?
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate has a molecular weight of 340.29 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 157262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).