1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate

C14H25F3N2O3S — CID 87228860

IUPAC1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25N2.CHF3O3S/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;2-1(3,4)8(5,6)7/h11-12H,4-10H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyULSWXCMOBJEYLS-UHFFFAOYSA-M
MW358.43 g/mol
LogP3.03
Rot. Bonds7

About 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate

1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 87228860) has the molecular formula C14H25F3N2O3S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID87228860
Molecular FormulaC14H25F3N2O3S
Molecular Weight358.43 g/mol
Exact Mass358.15
IUPAC Name1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H25N2.CHF3O3S/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;2-1(3,4)8(5,6)7/h11-12H,4-10H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyULSWXCMOBJEYLS-UHFFFAOYSA-M
XLogP3.03
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.03
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 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate (CID 87228860) is 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate is CCCCCCCCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is ULSWXCMOBJEYLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25N2.CHF3O3S/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;2-1(3,4)8(5,6)7/h11-12H,4-10H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate?
1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 358.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-octylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87228860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).