1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate

C6H11BF4N2 — CID 174050396

IUPAC1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F
InChIInChI=1S/C6H10N2.BF4/c1-5-4-8(3)6(2)7-5;2-1(3,4)5/h4H,1-3H3;/q;-1/p+1
InChIKeyIPPNSIQCSHJBTH-UHFFFAOYSA-O
MW197.97 g/mol
LogP1.09
Rot. Bonds

About 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate

1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 174050396) has the molecular formula C6H11BF4N2 and a molecular weight of 197.97 g/mol. Its IUPAC name is 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID174050396
Molecular FormulaC6H11BF4N2
Molecular Weight197.97 g/mol
Exact Mass198.10
IUPAC Name1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F
InChIInChI=1S/C6H10N2.BF4/c1-5-4-8(3)6(2)7-5;2-1(3,4)5/h4H,1-3H3;/q;-1/p+1
InChIKeyIPPNSIQCSHJBTH-UHFFFAOYSA-O
XLogP1.09
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.97
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate (CID 174050396) is 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate is CC1=C[NH+](C)C(C)=N1.F[B-](F)(F)F.
What is the InChIKey of 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is IPPNSIQCSHJBTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2.BF4/c1-5-4-8(3)6(2)7-5;2-1(3,4)5/h4H,1-3H3;/q;-1/p+1.
What are the key properties of 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate?
1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 197.97 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 174050396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).