1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate

C8H11F6N2P — CID 154726172

IUPAC1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate
SMILESC=CC[n+]1ccn(C=C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H11N2.F6P/c1-3-5-10-7-6-9(4-2)8-10;1-7(2,3,4,5)6/h3-4,6-8H,1-2,5H2;/q+1;-1
InChIKeySSPBCBVJYXTSCL-UHFFFAOYSA-N
MW280.15 g/mol
LogP4.44
Rot. Bonds3

About 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate

1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate (PubChem CID 154726172) has the molecular formula C8H11F6N2P and a molecular weight of 280.15 g/mol. Its IUPAC name is 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate.

Molecular Properties

Compound Name1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate
PubChem CID154726172
Molecular FormulaC8H11F6N2P
Molecular Weight280.15 g/mol
Exact Mass280.06
IUPAC Name1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate
SMILESC=CC[n+]1ccn(C=C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C8H11N2.F6P/c1-3-5-10-7-6-9(4-2)8-10;1-7(2,3,4,5)6/h3-4,6-8H,1-2,5H2;/q+1;-1
InChIKeySSPBCBVJYXTSCL-UHFFFAOYSA-N
XLogP4.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate?
The IUPAC name of 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate (CID 154726172) is 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate.
What is the SMILES notation for 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate?
The canonical SMILES for 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate is C=CC[n+]1ccn(C=C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate?
The InChIKey is SSPBCBVJYXTSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2.F6P/c1-3-5-10-7-6-9(4-2)8-10;1-7(2,3,4,5)6/h3-4,6-8H,1-2,5H2;/q+1;-1.
What are the key properties of 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate?
1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate has a molecular weight of 280.15 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-prop-2-enylimidazol-3-ium hexafluorophosphate is sourced from PubChem (CID 154726172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).