1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

C20H27F3N2O2S — CID 169442417

IUPAC1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESCCCCCCCCn1cc[n+](C)c1.O=C(C=C([O-])c1cccs1)C(F)(F)F
InChIInChI=1S/C12H23N2.C8H5F3O2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h10-12H,3-9H2,1-2H3;1-4,12H/q+1;/p-1
InChIKeyMHSNSWQGNHEADT-UHFFFAOYSA-M
MW416.51 g/mol
LogP4.25
Rot. Bonds9

About 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (PubChem CID 169442417) has the molecular formula C20H27F3N2O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.

Molecular Properties

Compound Name1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
PubChem CID169442417
Molecular FormulaC20H27F3N2O2S
Molecular Weight416.51 g/mol
Exact Mass416.17
IUPAC Name1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESCCCCCCCCn1cc[n+](C)c1.O=C(C=C([O-])c1cccs1)C(F)(F)F
InChIInChI=1S/C12H23N2.C8H5F3O2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h10-12H,3-9H2,1-2H3;1-4,12H/q+1;/p-1
InChIKeyMHSNSWQGNHEADT-UHFFFAOYSA-M
XLogP4.25
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate
CID 21443290
1-(2-Butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate
CID 88824225
1-(2-Methylperoxy-2-thiophen-2-ylethyl)imidazole
CID 175232463
1-(2-Butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
CID 21443291
3-Imidazol-1-yl-1-thiophen-2-ylpropan-1-ol
CID 53232024
1-(2-Butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
CID 88824226
(1R)-3-imidazol-1-yl-1-thiophen-2-ylpropan-1-ol
CID 129406014
(1S)-3-imidazol-1-yl-1-thiophen-2-ylpropan-1-ol
CID 129406015

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The IUPAC name of 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (CID 169442417) is 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.
What is the SMILES notation for 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The canonical SMILES for 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is CCCCCCCCn1cc[n+](C)c1.O=C(C=C([O-])c1cccs1)C(F)(F)F.
What is the InChIKey of 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The InChIKey is MHSNSWQGNHEADT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C8H5F3O2S/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h10-12H,3-9H2,1-2H3;1-4,12H/q+1;/p-1.
What are the key properties of 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate has a molecular weight of 416.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octylimidazol-1-ium;4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is sourced from PubChem (CID 169442417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).