1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C17H31F3N2O3S — CID 23160059

IUPAC1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)8(5,6)7/h14-16H,3-13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRSNWMNCQEJIOHL-UHFFFAOYSA-M
MW400.51 g/mol
LogP4.28
Rot. Bonds11

About 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 23160059) has the molecular formula C17H31F3N2O3S and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID23160059
Molecular FormulaC17H31F3N2O3S
Molecular Weight400.51 g/mol
Exact Mass400.20
IUPAC Name1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H31N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)8(5,6)7/h14-16H,3-13H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRSNWMNCQEJIOHL-UHFFFAOYSA-M
XLogP4.28
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Methyl-3-octylimidazolium hexafluorophosphate
CID 2734243
1-Octyl-3-methylimidazolium chloride
CID 2734223
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Dodecylimidazole
CID 78002
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-octylimidazolium tetrafluoroborate
CID 11460221
1-Methyl-3-octadecylimidazolium hexafluorophosphate
CID 24944555
1-Dodecyl-3-methylimidazolium tetrafluoroborate
CID 46226173
1-Decyl-3-methylimidazolium chloride
CID 2734225

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 23160059) is 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is RSNWMNCQEJIOHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)8(5,6)7/h14-16H,3-13H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 400.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 23160059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).