[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane

C21H31FNSi+ — CID 171724066

IUPAC[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
SMILESCc1cc(C(C)(C)C)c(F)cc1-c1cc(C)c([Si](C)(C)C)c[n+]1C
InChIInChI=1S/C21H31FNSi/c1-14-10-17(21(3,4)5)18(22)12-16(14)19-11-15(2)20(13-23(19)6)24(7,8)9/h10-13H,1-9H3/q+1
InChIKeyBMWZATYGZKKBJY-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.78
Rot. Bonds2

About [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane

[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 171724066) has the molecular formula C21H31FNSi+ and a molecular weight of 344.57 g/mol. Its IUPAC name is [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
PubChem CID171724066
Molecular FormulaC21H31FNSi+
Molecular Weight344.57 g/mol
Exact Mass344.22
IUPAC Name[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
SMILESCc1cc(C(C)(C)C)c(F)cc1-c1cc(C)c([Si](C)(C)C)c[n+]1C
InChIInChI=1S/C21H31FNSi/c1-14-10-17(21(3,4)5)18(22)12-16(14)19-11-15(2)20(13-23(19)6)24(7,8)9/h10-13H,1-9H3/q+1
InChIKeyBMWZATYGZKKBJY-UHFFFAOYSA-N
XLogP4.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1,4-dimethyl-6-[2-methyl-5-(4-methylphenyl)-4-trimethylsilylphenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163850942
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
[1,4-dimethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171724044
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
[6-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-methyl-5-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 169076413
[4-tert-butyl-1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 159368810
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
1-tert-butyl-4-fluoro-2,5-dimethylbenzene
CID 58173964
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 169309125
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723647

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane (CID 171724066) is [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane is Cc1cc(C(C)(C)C)c(F)cc1-c1cc(C)c([Si](C)(C)C)c[n+]1C.
What is the InChIKey of [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane?
The InChIKey is BMWZATYGZKKBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FNSi/c1-14-10-17(21(3,4)5)18(22)12-16(14)19-11-15(2)20(13-23(19)6)24(7,8)9/h10-13H,1-9H3/q+1.
What are the key properties of [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane?
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 344.57 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 171724066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).