[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

C20H29FNSi+ — CID 167365239

IUPAC[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)c[n+]2C)c(F)c1
InChIInChI=1S/C20H29FNSi/c1-13(2)16-11-18(22(5)12-19(16)23(6,7)8)20-15(4)9-14(3)10-17(20)21/h9-13H,1-8H3/q+1/i3D3,13D
InChIKeyKORIAIOCDAGTEB-SNOBMXNVSA-N
MW334.57 g/mol
LogP4.60
Rot. Bonds4

About [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane

[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 167365239) has the molecular formula C20H29FNSi+ and a molecular weight of 334.57 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
PubChem CID167365239
Molecular FormulaC20H29FNSi+
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)c[n+]2C)c(F)c1
InChIInChI=1S/C20H29FNSi/c1-13(2)16-11-18(22(5)12-19(16)23(6,7)8)20-15(4)9-14(3)10-17(20)21/h9-13H,1-8H3/q+1/i3D3,13D
InChIKeyKORIAIOCDAGTEB-SNOBMXNVSA-N
XLogP4.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.60
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-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
[6-(2-fluoro-6-methylphenyl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 167364981
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-trimethylsilylpyridin-1-ium-2-yl]-4-[4-[ditert-butyl(methyl)silyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 172542680
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
[2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane
CID 160741756
[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 168730801
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)phenyl]-3-pyridinyl]-trimethylsilane
CID 155612207
trimethyl-[1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]-4-propan-2-ylpyridin-1-ium-3-yl]silane
CID 158976936
[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 166010859
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
[4-(3-ethyl-3-methylpentan-2-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 167365261
2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157426142

Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (CID 167365239) is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)c[n+]2C)c(F)c1.
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The InChIKey is KORIAIOCDAGTEB-SNOBMXNVSA-N. The full InChI is InChI=1S/C20H29FNSi/c1-13(2)16-11-18(22(5)12-19(16)23(6,7)8)20-15(4)9-14(3)10-17(20)21/h9-13H,1-8H3/q+1/i3D3,13D.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 334.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-6-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 167365239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).