1-dodecyl-1H-imidazol-1-ium tetrafluoroborate

C15H29BF4N2 — CID 175401088

IUPAC1-dodecyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCCCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C15H28N2.BF4/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;2-1(3,4)5/h12,14-15H,2-11,13H2,1H3;/q;-1/p+1
InChIKeyLUIVIKKOCXBAOR-UHFFFAOYSA-O
MW324.21 g/mol
LogP4.61
Rot. Bonds11

About 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate

1-dodecyl-1H-imidazol-1-ium tetrafluoroborate (PubChem CID 175401088) has the molecular formula C15H29BF4N2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-dodecyl-1H-imidazol-1-ium tetrafluoroborate
PubChem CID175401088
Molecular FormulaC15H29BF4N2
Molecular Weight324.21 g/mol
Exact Mass324.24
IUPAC Name1-dodecyl-1H-imidazol-1-ium tetrafluoroborate
SMILESCCCCCCCCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F
InChIInChI=1S/C15H28N2.BF4/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;2-1(3,4)5/h12,14-15H,2-11,13H2,1H3;/q;-1/p+1
InChIKeyLUIVIKKOCXBAOR-UHFFFAOYSA-O
XLogP4.61
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate (CID 175401088) is 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate is CCCCCCCCCCCC[NH+]1C=CN=C1.F[B-](F)(F)F.
What is the InChIKey of 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate?
The InChIKey is LUIVIKKOCXBAOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N2.BF4/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;2-1(3,4)5/h12,14-15H,2-11,13H2,1H3;/q;-1/p+1.
What are the key properties of 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate?
1-dodecyl-1H-imidazol-1-ium tetrafluoroborate has a molecular weight of 324.21 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1H-imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 175401088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).