1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate

C8H15BF4N2 — CID 87578070

IUPAC1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCC[NH+]1C=NC=C1C.F[B-](F)(F)F
InChIInChI=1S/C8H14N2.BF4/c1-3-4-5-10-7-9-6-8(10)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyXCDQSOVQBKKKGN-UHFFFAOYSA-O
MW226.03 g/mol
LogP1.87
Rot. Bonds3

About 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate

1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 87578070) has the molecular formula C8H15BF4N2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID87578070
Molecular FormulaC8H15BF4N2
Molecular Weight226.03 g/mol
Exact Mass226.13
IUPAC Name1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCC[NH+]1C=NC=C1C.F[B-](F)(F)F
InChIInChI=1S/C8H14N2.BF4/c1-3-4-5-10-7-9-6-8(10)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q;-1/p+1
InChIKeyXCDQSOVQBKKKGN-UHFFFAOYSA-O
XLogP1.87
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 51.87
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-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate (CID 87578070) is 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate is CCCC[NH+]1C=NC=C1C.F[B-](F)(F)F.
What is the InChIKey of 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is XCDQSOVQBKKKGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2.BF4/c1-3-4-5-10-7-9-6-8(10)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q;-1/p+1.
What are the key properties of 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate?
1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 226.03 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 87578070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).