4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate

C14H14F3NO3S — CID 155291514

IUPAC4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(-[n+]2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H14N.CHF3O3S/c1-11-3-5-13(6-4-11)14-9-7-12(2)8-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyBIOLPDBEFDAWCF-UHFFFAOYSA-M
MW333.33 g/mol
LogP2.63
Rot. Bonds1

About 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate

4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 155291514) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
PubChem CID155291514
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(-[n+]2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H14N.CHF3O3S/c1-11-3-5-13(6-4-11)14-9-7-12(2)8-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyBIOLPDBEFDAWCF-UHFFFAOYSA-M
XLogP2.63
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.63
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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Related Compounds

1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
[[bis(4-methylphenyl)tellaniumyloxy-bis(4-methylphenyl)-λ4-tellanyl]oxy-bis(4-methylphenyl)-λ4-tellanyl]oxy-bis(4-methylphenyl)tellanium;bis(trifluoromethanesulfonate)
CID 139266220
1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
CID 71406463
1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazole;trifluoromethanesulfonate
CID 164517938
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042
1-(18F)fluoro-4-methylbenzene;methane;trifluoromethanesulfonate;trimethyl-(4-methylphenyl)azanium
CID 157104592
1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonate
CID 2724575
1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71606876
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
4-[4-[1-(4-sulfonatophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzenesulfonate
CID 177393565
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate (CID 155291514) is 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate is Cc1ccc(-[n+]2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is BIOLPDBEFDAWCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N.CHF3O3S/c1-11-3-5-13(6-4-11)14-9-7-12(2)8-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate?
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 333.33 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 155291514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).