1-ethyl-3-methylimidazol-3-ium tetrafluoroborate

C6H11BF4N2 — CID 2769348

IUPAC1-ethyl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C6H11N2.BF4/c1-3-8-5-4-7(2)6-8;2-1(3,4)5/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyCUNYTRQQXKCRTJ-UHFFFAOYSA-N
MW197.97 g/mol
LogP1.63
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate

1-ethyl-3-methylimidazol-3-ium tetrafluoroborate (PubChem CID 2769348) has the molecular formula C6H11BF4N2 and a molecular weight of 197.97 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium tetrafluoroborate
PubChem CID2769348
Molecular FormulaC6H11BF4N2
Molecular Weight197.97 g/mol
Exact Mass198.10
IUPAC Name1-ethyl-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C6H11N2.BF4/c1-3-8-5-4-7(2)6-8;2-1(3,4)5/h4-6H,3H2,1-2H3;/q+1;-1
InChIKeyCUNYTRQQXKCRTJ-UHFFFAOYSA-N
XLogP1.63
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.97
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-ethyl-3-methylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate (CID 2769348) is 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate is CCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate?
The InChIKey is CUNYTRQQXKCRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.BF4/c1-3-8-5-4-7(2)6-8;2-1(3,4)5/h4-6H,3H2,1-2H3;/q+1;-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate?
1-ethyl-3-methylimidazol-3-ium tetrafluoroborate has a molecular weight of 197.97 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 2769348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).