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

C11H13F6N2P — CID 161347563

IUPAC2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
SMILESC[n+]1cc[nH]c1Cc1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H12N2.F6P/c1-13-8-7-12-11(13)9-10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-8H,9H2,1H3;/q;-1/p+1
InChIKeyVNMUDFNBXUZNGM-UHFFFAOYSA-O
MW318.20 g/mol
LogP4.81
Rot. Bonds2

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

2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate (PubChem CID 161347563) has the molecular formula C11H13F6N2P and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
PubChem CID161347563
Molecular FormulaC11H13F6N2P
Molecular Weight318.20 g/mol
Exact Mass318.07
IUPAC Name2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
SMILESC[n+]1cc[nH]c1Cc1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H12N2.F6P/c1-13-8-7-12-11(13)9-10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-8H,9H2,1H3;/q;-1/p+1
InChIKeyVNMUDFNBXUZNGM-UHFFFAOYSA-O
XLogP4.81
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.81
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

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CID 157262025
2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium
CID 67517895
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
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1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
CID 11461285
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
CID 142708658
iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
CID 172721965
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310
3-methyl-1H-imidazol-3-ium-2-carbonitrile bromide
CID 90044916
2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride
CID 67401732
phenyl(113C)methylbenzene
CID 11194569
3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
CID 90889143

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate?
The IUPAC name of 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate (CID 161347563) is 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate?
The canonical SMILES for 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate is C[n+]1cc[nH]c1Cc1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate?
The InChIKey is VNMUDFNBXUZNGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2.F6P/c1-13-8-7-12-11(13)9-10-5-3-2-4-6-10;1-7(2,3,4,5)6/h2-8H,9H2,1H3;/q;-1/p+1.
What are the key properties of 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate?
2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate has a molecular weight of 318.20 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 161347563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).