tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate

C14H24F3NO3SSi — CID 11406102

IUPACtert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate
SMILESC[n+]1ccc(C[Si](C)(C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H24NSi.CHF3O3S/c1-13(2,3)15(5,6)11-12-7-9-14(4)10-8-12;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyWPRUJUOWCTYCFQ-UHFFFAOYSA-M
MW371.50 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate

tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate (PubChem CID 11406102) has the molecular formula C14H24F3NO3SSi and a molecular weight of 371.50 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate
PubChem CID11406102
Molecular FormulaC14H24F3NO3SSi
Molecular Weight371.50 g/mol
Exact Mass371.12
IUPAC Nametert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate
SMILESC[n+]1ccc(C[Si](C)(C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H24NSi.CHF3O3S/c1-13(2,3)15(5,6)11-12-7-9-14(4)10-8-12;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyWPRUJUOWCTYCFQ-UHFFFAOYSA-M
XLogP3.15
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-Butylpyridinium triflate
CID 2734248
1-Butyl-4-methylpyridinium Chloride
CID 11074101
1-Butyl-4-methylpyridinium hexafluorophosphate
CID 11254899
1-Butyl-4-methylpyridinium bromide
CID 13487610
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
1-Butyl-4-methylpyridinium tetrafluoroborate
CID 11492406
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1-Butyl-4-methylpyridinium iodide
CID 11995188
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate (CID 11406102) is tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate is C[n+]1ccc(C[Si](C)(C)C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate?
The InChIKey is WPRUJUOWCTYCFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24NSi.CHF3O3S/c1-13(2,3)15(5,6)11-12-7-9-14(4)10-8-12;2-1(3,4)8(5,6)7/h7-10H,11H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate?
tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate has a molecular weight of 371.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1-methylpyridin-1-ium-4-yl)methyl]silane;trifluoromethanesulfonate is sourced from PubChem (CID 11406102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).