1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium

C16H18F13N2+ — CID 102097482

IUPAC1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
SMILESCCCCn1cc[n+](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H18F13N2/c1-2-3-6-30-8-9-31(10-30)7-4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8-10H,2-7H2,1H3/q+1
InChIKeyVASHUXAIUQUXCG-UHFFFAOYSA-N
MW485.31 g/mol
LogP6.09
Rot. Bonds11

About 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium

1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium (PubChem CID 102097482) has the molecular formula C16H18F13N2+ and a molecular weight of 485.31 g/mol. Its IUPAC name is 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
PubChem CID102097482
Molecular FormulaC16H18F13N2+
Molecular Weight485.31 g/mol
Exact Mass485.13
IUPAC Name1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium
SMILESCCCCn1cc[n+](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H18F13N2/c1-2-3-6-30-8-9-31(10-30)7-4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8-10H,2-7H2,1H3/q+1
InChIKeyVASHUXAIUQUXCG-UHFFFAOYSA-N
XLogP6.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.31
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-1-ium iodide
CID 87280069
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 102468051
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium?
The IUPAC name of 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium (CID 102097482) is 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium.
What is the SMILES notation for 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium?
The canonical SMILES for 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium is CCCCn1cc[n+](CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium?
The InChIKey is VASHUXAIUQUXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13N2/c1-2-3-6-30-8-9-31(10-30)7-4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8-10H,2-7H2,1H3/q+1.
What are the key properties of 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium?
1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium has a molecular weight of 485.31 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)imidazol-3-ium is sourced from PubChem (CID 102097482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).