2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C12H20F4N2O3S — CID 87551236

IUPAC2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C10H18N2.C2H2F4O3S/c1-3-4-5-6-7-10-11-8-9-12(10)2;3-1(4)2(5,6)10(7,8)9/h8-9H,3-7H2,1-2H3;1H,(H,7,8,9)
InChIKeyLWVPIVRKFMIQSA-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.35
Rot. Bonds7

About 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87551236) has the molecular formula C12H20F4N2O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87551236
Molecular FormulaC12H20F4N2O3S
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C10H18N2.C2H2F4O3S/c1-3-4-5-6-7-10-11-8-9-12(10)2;3-1(4)2(5,6)10(7,8)9/h8-9H,3-7H2,1-2H3;1H,(H,7,8,9)
InChIKeyLWVPIVRKFMIQSA-UHFFFAOYSA-N
XLogP2.35
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Decyl-3-methylimidazolium triflate
CID 22239085
1-methyl-3-octyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate
CID 87096018
1,2-Dimethyl-3-octylimidazolium bis(trifluoromethylsulfonyl)imide
CID 121225763
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
Butyl methyl imidazolium triflate
CID 22027143
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
1-Dodecyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 86607453
1,2-Dimethyl-3-octyl-1H-imidazol-3-ium trifluoromethanesulfonate
CID 87228860
1-Heptyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
CID 87285109
1-Butylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87375297
Ethylmethylimidazolium bis(perfluoroethylsulfonyl) amide
CID 87392427

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87551236) is 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is LWVPIVRKFMIQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C2H2F4O3S/c1-3-4-5-6-7-10-11-8-9-12(10)2;3-1(4)2(5,6)10(7,8)9/h8-9H,3-7H2,1-2H3;1H,(H,7,8,9).
What are the key properties of 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 348.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87551236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).