1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium

C15H16F13N2+ — CID 71432925

IUPAC1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium
SMILESCCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1
InChIInChI=1S/C15H16F13N2/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5,8-9H,2-4,6-7H2,1H3/q+1
InChIKeyFWBHKEIRVRDVAN-UHFFFAOYSA-N
MW471.28 g/mol
LogP6.25
Rot. Bonds10

About 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium

1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium (PubChem CID 71432925) has the molecular formula C15H16F13N2+ and a molecular weight of 471.28 g/mol. Its IUPAC name is 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium
PubChem CID71432925
Molecular FormulaC15H16F13N2+
Molecular Weight471.28 g/mol
Exact Mass471.11
IUPAC Name1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium
SMILESCCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1
InChIInChI=1S/C15H16F13N2/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5,8-9H,2-4,6-7H2,1H3/q+1
InChIKeyFWBHKEIRVRDVAN-UHFFFAOYSA-N
XLogP6.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium with MolForge

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Related Compounds

1-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;hexafluorophosphate
CID 71432924
1-Methyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl)imidazol-1-ium
CID 87287947
1,1-Dihexylimidazol-1-ium
CID 19358922
1,1-Didodecylimidazol-1-ium
CID 22607011
1-Methyl-1-octylimidazol-1-ium chloride
CID 66602368
1-Methyl-1-octylimidazol-1-ium
CID 66602369
1-Ethenyl-1-octylimidazol-1-ium iodide
CID 66808415
1,1-Dioctylimidazol-1-ium
CID 67283467
1-Dodecyl-1-methylimidazol-1-ium
CID 67283564
1-Butyl-1-dodecylimidazol-1-ium
CID 67285054
1,1-Di(tetradecyl)imidazol-1-ium
CID 69387044
1-Hexyl-1-methylimidazol-1-ium tetrafluoroborate
CID 87528278

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium?
The IUPAC name of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium (CID 71432925) is 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium.
What is the SMILES notation for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium?
The canonical SMILES for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium is CCCC[N+]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=CN=C1.
What is the InChIKey of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium?
The InChIKey is FWBHKEIRVRDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F13N2/c1-2-3-6-30(8-5-29-9-30)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5,8-9H,2-4,6-7H2,1H3/q+1.
What are the key properties of 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium?
1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium has a molecular weight of 471.28 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium is sourced from PubChem (CID 71432925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).