1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

C14H19BF4N2 — CID 86653211

IUPAC1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H19N2.BF4/c1-5-15-6-7-16(10-15)14-12(3)8-11(2)9-13(14)4;2-1(3,4)5/h6-10H,5H2,1-4H3;/q+1;-1
InChIKeyNYKUAKDFYSSVLC-UHFFFAOYSA-N
MW302.12 g/mol
LogP4.01
Rot. Bonds2

About 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (PubChem CID 86653211) has the molecular formula C14H19BF4N2 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
PubChem CID86653211
Molecular FormulaC14H19BF4N2
Molecular Weight302.12 g/mol
Exact Mass302.16
IUPAC Name1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H19N2.BF4/c1-5-15-6-7-16(10-15)14-12(3)8-11(2)9-13(14)4;2-1(3,4)5/h6-10H,5H2,1-4H3;/q+1;-1
InChIKeyNYKUAKDFYSSVLC-UHFFFAOYSA-N
XLogP4.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 54.01
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-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (CID 86653211) is 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is CC[n+]1ccn(-c2c(C)cc(C)cc2C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is NYKUAKDFYSSVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2.BF4/c1-5-15-6-7-16(10-15)14-12(3)8-11(2)9-13(14)4;2-1(3,4)5/h6-10H,5H2,1-4H3;/q+1;-1.
What are the key properties of 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 302.12 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 86653211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).