1-methyl-3-octylimidazol-1-ium tetrafluoroborate

C12H23BF4N2 — CID 11460221

IUPAC1-methyl-3-octylimidazol-1-ium tetrafluoroborate
SMILESCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C12H23N2.BF4/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyGXZCAMSPWNHTAE-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.97
Rot. Bonds7

About 1-methyl-3-octylimidazol-1-ium tetrafluoroborate

1-methyl-3-octylimidazol-1-ium tetrafluoroborate (PubChem CID 11460221) has the molecular formula C12H23BF4N2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium tetrafluoroborate
PubChem CID11460221
Molecular FormulaC12H23BF4N2
Molecular Weight282.13 g/mol
Exact Mass282.19
IUPAC Name1-methyl-3-octylimidazol-1-ium tetrafluoroborate
SMILESCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C12H23N2.BF4/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKeyGXZCAMSPWNHTAE-UHFFFAOYSA-N
XLogP3.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-3-octylimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium tetrafluoroborate (CID 11460221) is 1-methyl-3-octylimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium tetrafluoroborate is CCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium tetrafluoroborate?
The InChIKey is GXZCAMSPWNHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2.BF4/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3,4)5/h10-12H,3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium tetrafluoroborate?
1-methyl-3-octylimidazol-1-ium tetrafluoroborate has a molecular weight of 282.13 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 11460221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).