5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate

C16H31BF4N2 — CID 175301785

IUPAC5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC.F[B-](F)(F)F
InChIInChI=1S/C16H31N2.BF4/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1
InChIKeyHBWFAKXSMIRGDT-UHFFFAOYSA-N
MW338.24 g/mol
LogP6.02
Rot. Bonds7

About 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate

5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate (PubChem CID 175301785) has the molecular formula C16H31BF4N2 and a molecular weight of 338.24 g/mol. Its IUPAC name is 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
PubChem CID175301785
Molecular FormulaC16H31BF4N2
Molecular Weight338.24 g/mol
Exact Mass338.25
IUPAC Name5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC.F[B-](F)(F)F
InChIInChI=1S/C16H31N2.BF4/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1
InChIKeyHBWFAKXSMIRGDT-UHFFFAOYSA-N
XLogP6.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.24
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate (CID 175301785) is 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate is CCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CC.F[B-](F)(F)F.
What is the InChIKey of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is HBWFAKXSMIRGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2.BF4/c1-7-9-10-16-15(12-11-13(3)4)17-14(5)18(16,6)8-2;2-1(3,4)5/h13H,7-12H2,1-6H3;/q+1;-1.
What are the key properties of 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 338.24 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 175301785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).