1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate

C14H17F3N2O3S — CID 87442052

IUPAC1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate
SMILESCCC(c1ccccc1)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17N2.CHF3O3S/c1-3-13(12-7-5-4-6-8-12)15-10-9-14(2)11-15;2-1(3,4)8(5,6)7/h4-11,13H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFLFJYVRHHLHOM-UHFFFAOYSA-M
MW350.36 g/mol
LogP2.36
Rot. Bonds3

About 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate

1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate (PubChem CID 87442052) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate
PubChem CID87442052
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate
SMILESCCC(c1ccccc1)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H17N2.CHF3O3S/c1-3-13(12-7-5-4-6-8-12)15-10-9-14(2)11-15;2-1(3,4)8(5,6)7/h4-11,13H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFLFJYVRHHLHOM-UHFFFAOYSA-M
XLogP2.36
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate (CID 87442052) is 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate is CCC(c1ccccc1)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is WFLFJYVRHHLHOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2.CHF3O3S/c1-3-13(12-7-5-4-6-8-12)15-10-9-14(2)11-15;2-1(3,4)8(5,6)7/h4-11,13H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate?
1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 350.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-phenylpropyl)imidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87442052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).