3-decyl-1H-imidazol-3-ium tetrafluoroborate

C13H25BF4N2 — CID 154630009

IUPAC3-decyl-1H-imidazol-3-ium tetrafluoroborate
SMILESCCCCCCCCCC[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C13H24N2.BF4/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15;2-1(3,4)5/h10,12-13H,2-9,11H2,1H3;/q;-1/p+1
InChIKeyDWTYZFDMUAJVBJ-UHFFFAOYSA-O
MW296.16 g/mol
LogP4.74
Rot. Bonds9

About 3-decyl-1H-imidazol-3-ium tetrafluoroborate

3-decyl-1H-imidazol-3-ium tetrafluoroborate (PubChem CID 154630009) has the molecular formula C13H25BF4N2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-decyl-1H-imidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3-decyl-1H-imidazol-3-ium tetrafluoroborate
PubChem CID154630009
Molecular FormulaC13H25BF4N2
Molecular Weight296.16 g/mol
Exact Mass296.20
IUPAC Name3-decyl-1H-imidazol-3-ium tetrafluoroborate
SMILESCCCCCCCCCC[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C13H24N2.BF4/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15;2-1(3,4)5/h10,12-13H,2-9,11H2,1H3;/q;-1/p+1
InChIKeyDWTYZFDMUAJVBJ-UHFFFAOYSA-O
XLogP4.74
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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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Related Compounds

3-undecyl-1H-imidazol-3-ium
CID 69396571
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-(4-bromobutyl)-1H-imidazol-3-ium
CID 19909459
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396

Frequently Asked Questions

What is the IUPAC name of 3-decyl-1H-imidazol-3-ium tetrafluoroborate?
The IUPAC name of 3-decyl-1H-imidazol-3-ium tetrafluoroborate (CID 154630009) is 3-decyl-1H-imidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3-decyl-1H-imidazol-3-ium tetrafluoroborate?
The canonical SMILES for 3-decyl-1H-imidazol-3-ium tetrafluoroborate is CCCCCCCCCC[n+]1cc[nH]c1.F[B-](F)(F)F.
What is the InChIKey of 3-decyl-1H-imidazol-3-ium tetrafluoroborate?
The InChIKey is DWTYZFDMUAJVBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2.BF4/c1-2-3-4-5-6-7-8-9-11-15-12-10-14-13-15;2-1(3,4)5/h10,12-13H,2-9,11H2,1H3;/q;-1/p+1.
What are the key properties of 3-decyl-1H-imidazol-3-ium tetrafluoroborate?
3-decyl-1H-imidazol-3-ium tetrafluoroborate has a molecular weight of 296.16 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-1H-imidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 154630009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).