1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate

C12H21F3N2O3S — CID 139468131

IUPAC1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](CCCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21N2.CHF3O3S/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXDOUEBLOZQZEKB-UHFFFAOYSA-M
MW330.37 g/mol
LogP2.43
Rot. Bonds6

About 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate

1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 139468131) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID139468131
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](CCCC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H21N2.CHF3O3S/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXDOUEBLOZQZEKB-UHFFFAOYSA-M
XLogP2.43
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
4-(3-butylimidazol-1-ium-1-yl)butanoate
CID 165151907
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate (CID 139468131) is 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate is CCCCn1cc[n+](CCCC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is XDOUEBLOZQZEKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.CHF3O3S/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;2-1(3,4)8(5,6)7/h9-11H,3-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate?
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 330.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).