1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate

C25H28F3NO3S — CID 71606876

IUPAC1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H28N.CHF3O3S/c1-19-7-11-21(12-8-19)15-17-23-5-4-6-24(25(23)3)18-16-22-13-9-20(2)10-14-22;2-1(3,4)8(5,6)7/h4-14H,15-18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWPQWALFEUVUTDE-UHFFFAOYSA-M
MW479.56 g/mol
LogP4.75
Rot. Bonds6

About 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate

1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 71606876) has the molecular formula C25H28F3NO3S and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
PubChem CID71606876
Molecular FormulaC25H28F3NO3S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H28N.CHF3O3S/c1-19-7-11-21(12-8-19)15-17-23-5-4-6-24(25(23)3)18-16-22-13-9-20(2)10-14-22;2-1(3,4)8(5,6)7/h4-14H,15-18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWPQWALFEUVUTDE-UHFFFAOYSA-M
XLogP4.75
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.75
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

4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium
CID 71605893
1-methyl-2,6-bis(2-phenylethyl)pyridin-1-ium
CID 11178961
1-methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654
4-methyl-1-(4-methylphenyl)pyridin-1-ium;trifluoromethanesulfonate
CID 155291514
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
benzyl-dimethyl-(4-methylphenyl)azanium;trifluoromethanesulfonate
CID 87126496
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
CID 59870249
CID 59870249
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate (CID 71606876) is 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate is Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is WPQWALFEUVUTDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N.CHF3O3S/c1-19-7-11-21(12-8-19)15-17-23-5-4-6-24(25(23)3)18-16-22-13-9-20(2)10-14-22;2-1(3,4)8(5,6)7/h4-14H,15-18H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate?
1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 479.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[2-(4-methylphenyl)ethyl]pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 71606876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).