1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C15H27F3N2O3S — CID 22239085

IUPAC1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H27N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1(3,4)8(5,6)7/h12-14H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYFLIZKWXKVXRES-UHFFFAOYSA-M
MW372.45 g/mol
LogP3.50
Rot. Bonds9

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

1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 22239085) has the molecular formula C15H27F3N2O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID22239085
Molecular FormulaC15H27F3N2O3S
Molecular Weight372.45 g/mol
Exact Mass372.17
IUPAC Name1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H27N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1(3,4)8(5,6)7/h12-14H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyYFLIZKWXKVXRES-UHFFFAOYSA-M
XLogP3.50
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 22239085) is 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is YFLIZKWXKVXRES-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1(3,4)8(5,6)7/h12-14H,3-11H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 372.45 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 22239085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).