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

C18H35BF4N2 — CID 175301779

IUPAC1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC.F[B-](F)(F)F
InChIInChI=1S/C18H35N2.BF4/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2;2-1(3,4)5/h15H,7-14H2,1-6H3;/q+1;-1
InChIKeyUUGBIJNCUBBGCP-UHFFFAOYSA-N
MW366.30 g/mol
LogP6.80
Rot. Bonds9

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

1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate (PubChem CID 175301779) has the molecular formula C18H35BF4N2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
PubChem CID175301779
Molecular FormulaC18H35BF4N2
Molecular Weight366.30 g/mol
Exact Mass366.28
IUPAC Name1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate
SMILESCCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC.F[B-](F)(F)F
InChIInChI=1S/C18H35N2.BF4/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2;2-1(3,4)5/h15H,7-14H2,1-6H3;/q+1;-1
InChIKeyUUGBIJNCUBBGCP-UHFFFAOYSA-N
XLogP6.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 56.80
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 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate (CID 175301779) is 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate is CCCCC1=C(CCC(C)C)N=C(C)[N+]1(C)CCCC.F[B-](F)(F)F.
What is the InChIKey of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is UUGBIJNCUBBGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2.BF4/c1-7-9-11-18-17(13-12-15(3)4)19-16(5)20(18,6)14-10-8-2;2-1(3,4)5/h15H,7-14H2,1-6H3;/q+1;-1.
What are the key properties of 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate?
1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 366.30 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutyl-1,2-dimethyl-4-(3-methylbutyl)imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 175301779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).