1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate

C19H24F3NO3S — CID 87126500

IUPAC1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc[n+](Cc2ccccc2C(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H24N.CHF3O3S/c1-14-9-8-12-19(15(14)2)13-16-10-6-7-11-17(16)18(3,4)5;2-1(3,4)8(5,6)7/h6-12H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeySVDQIRQFPHBURW-UHFFFAOYSA-M
MW403.47 g/mol
LogP3.99
Rot. Bonds2

About 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate

1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 87126500) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID87126500
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc[n+](Cc2ccccc2C(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H24N.CHF3O3S/c1-14-9-8-12-19(15(14)2)13-16-10-6-7-11-17(16)18(3,4)5;2-1(3,4)8(5,6)7/h6-12H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeySVDQIRQFPHBURW-UHFFFAOYSA-M
XLogP3.99
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.99
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-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate (CID 87126500) is 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate is Cc1ccc[n+](Cc2ccccc2C(C)(C)C)c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is SVDQIRQFPHBURW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N.CHF3O3S/c1-14-9-8-12-19(15(14)2)13-16-10-6-7-11-17(16)18(3,4)5;2-1(3,4)8(5,6)7/h6-12H,13H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate?
1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 403.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butylphenyl)methyl]-2,3-dimethylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87126500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).