(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate

C22H39F4N2O3S+ — CID 90966357

IUPAC(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C22H39F4N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-18-27(2)21(28)31-32(29,30)22(25,26)20(23)24/h18-20H,3-17H2,1-2H3/q+1
InChIKeyOGMGEUWKSBRZKG-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.36
Rot. Bonds19

About (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate

(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 90966357) has the molecular formula C22H39F4N2O3S+ and a molecular weight of 487.62 g/mol. Its IUPAC name is (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
PubChem CID90966357
Molecular FormulaC22H39F4N2O3S+
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)C(F)F
InChIInChI=1S/C22H39F4N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-18-27(2)21(28)31-32(29,30)22(25,26)20(23)24/h18-20H,3-17H2,1-2H3/q+1
InChIKeyOGMGEUWKSBRZKG-UHFFFAOYSA-N
XLogP6.36
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
CID 57483572
[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
CID 90811612
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87204722
(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate
CID 57475901
bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90882736
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205

Frequently Asked Questions

What is the IUPAC name of (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate (CID 90966357) is (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCCCCCCCCCCn1cc[n+](C)c1OS(=O)(=O)C(F)(F)C(F)F.
What is the InChIKey of (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is OGMGEUWKSBRZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F4N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-19-18-27(2)21(28)31-32(29,30)22(25,26)20(23)24/h18-20H,3-17H2,1-2H3/q+1.
What are the key properties of (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate?
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 487.62 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 90966357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).