1-benzyl-3-methylimidazol-3-ium hexafluorophosphate

C11H13F6N2P — CID 11461285

IUPAC1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
SMILESC[n+]1ccn(Cc2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H13N2.F6P/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-7(2,3,4,5)6/h2-8,10H,9H2,1H3;/q+1;-1
InChIKeyVVCQOUQQPZPIKL-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.74
Rot. Bonds2

About 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate

1-benzyl-3-methylimidazol-3-ium hexafluorophosphate (PubChem CID 11461285) has the molecular formula C11H13F6N2P and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
PubChem CID11461285
Molecular FormulaC11H13F6N2P
Molecular Weight318.20 g/mol
Exact Mass318.07
IUPAC Name1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
SMILESC[n+]1ccn(Cc2ccccc2)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H13N2.F6P/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-7(2,3,4,5)6/h2-8,10H,9H2,1H3;/q+1;-1
InChIKeyVVCQOUQQPZPIKL-UHFFFAOYSA-N
XLogP4.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-methylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate (CID 11461285) is 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate is C[n+]1ccn(Cc2ccccc2)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate?
The InChIKey is VVCQOUQQPZPIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2.F6P/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;1-7(2,3,4,5)6/h2-8,10H,9H2,1H3;/q+1;-1.
What are the key properties of 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate?
1-benzyl-3-methylimidazol-3-ium hexafluorophosphate has a molecular weight of 318.20 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 11461285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).