[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

C21H31FNSi+ — CID 171723647

IUPAC[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
SMILES[2H]C([2H])(c1cc(C)c(-c2ccc([Si](C)(C)C)c[n+]2C)cc1F)C(C)(C)C
InChIInChI=1S/C21H31FNSi/c1-15-11-16(13-21(2,3)4)19(22)12-18(15)20-10-9-17(14-23(20)5)24(6,7)8/h9-12,14H,13H2,1-8H3/q+1/i13D2
InChIKeyMZVDNXFXPQIIPF-KLTYLHELSA-N
MW346.58 g/mol
LogP4.76
Rot. Bonds3

About [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 171723647) has the molecular formula C21H31FNSi+ and a molecular weight of 346.58 g/mol. Its IUPAC name is [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
PubChem CID171723647
Molecular FormulaC21H31FNSi+
Molecular Weight346.58 g/mol
Exact Mass346.23
IUPAC Name[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
SMILES[2H]C([2H])(c1cc(C)c(-c2ccc([Si](C)(C)C)c[n+]2C)cc1F)C(C)(C)C
InChIInChI=1S/C21H31FNSi/c1-15-11-16(13-21(2,3)4)19(22)12-18(15)20-10-9-17(14-23(20)5)24(6,7)8/h9-12,14H,13H2,1-8H3/q+1/i13D2
InChIKeyMZVDNXFXPQIIPF-KLTYLHELSA-N
XLogP4.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 54.76
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

[4-deuterio-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723772
trimethyl-[1-methyl-6-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]silane
CID 158022992
[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
trimethyl-[1-methyl-6-(3-methyldibenzofuran-2-yl)pyridin-1-ium-3-yl]silane
CID 167365206
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium
CID 172534878
5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 172534721
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 171724066
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283010
[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane;[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane;trimethyl-[1-methyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]germane
CID 163534825

Frequently Asked Questions

What is the IUPAC name of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (CID 171723647) is [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is [2H]C([2H])(c1cc(C)c(-c2ccc([Si](C)(C)C)c[n+]2C)cc1F)C(C)(C)C.
What is the InChIKey of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The InChIKey is MZVDNXFXPQIIPF-KLTYLHELSA-N. The full InChI is InChI=1S/C21H31FNSi/c1-15-11-16(13-21(2,3)4)19(22)12-18(15)20-10-9-17(14-23(20)5)24(6,7)8/h9-12,14H,13H2,1-8H3/q+1/i13D2.
What are the key properties of [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 346.58 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 171723647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).