1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate

C14H22F3NO3S — CID 118385387

IUPAC1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc[n+]1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22N.CHF3O3S/c1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVNYXPMOSXVGNA-UHFFFAOYSA-M
MW341.40 g/mol
LogP3.08
Rot. Bonds

About 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate

1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 118385387) has the molecular formula C14H22F3NO3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID118385387
Molecular FormulaC14H22F3NO3S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cccc[n+]1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H22N.CHF3O3S/c1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyNVNYXPMOSXVGNA-UHFFFAOYSA-M
XLogP3.08
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate (CID 118385387) is 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate is CC(C)(C)c1cccc[n+]1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is NVNYXPMOSXVGNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CHF3O3S/c1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate?
1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 341.40 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118385387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).