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

C15H16F13N2+ — CID 89464488

IUPAC2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
SMILESCCCCc1[nH]cc[n+]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13N2/c1-2-3-4-9-29-6-8-30(9)7-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6,8H,2-5,7H2,1H3/p+1
InChIKeyYSAPERATUWNTKW-UHFFFAOYSA-O
MW471.28 g/mol
LogP5.77
Rot. Bonds10

About 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium

2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium (PubChem CID 89464488) has the molecular formula C15H16F13N2+ and a molecular weight of 471.28 g/mol. Its IUPAC name is 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
PubChem CID89464488
Molecular FormulaC15H16F13N2+
Molecular Weight471.28 g/mol
Exact Mass471.11
IUPAC Name2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
SMILESCCCCc1[nH]cc[n+]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13N2/c1-2-3-4-9-29-6-8-30(9)7-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6,8H,2-5,7H2,1H3/p+1
InChIKeyYSAPERATUWNTKW-UHFFFAOYSA-O
XLogP5.77
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium with MolForge

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Related Compounds

2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium?
The IUPAC name of 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium (CID 89464488) is 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium.
What is the SMILES notation for 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium?
The canonical SMILES for 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium is CCCCc1[nH]cc[n+]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium?
The InChIKey is YSAPERATUWNTKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15F13N2/c1-2-3-4-9-29-6-8-30(9)7-5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h6,8H,2-5,7H2,1H3/p+1.
What are the key properties of 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium?
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium has a molecular weight of 471.28 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium is sourced from PubChem (CID 89464488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).