[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

C23H33F3NSi+ — CID 169076413

IUPAC[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
SMILES[2H]C([2H])([2H])c1cc(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)c[n+]2C)c(C)cc1C([2H])([2H])C(C)(C)C(F)(F)F
InChIInChI=1S/C23H33F3NSi/c1-15-11-19(16(2)10-18(15)13-22(4,5)23(24,25)26)20-12-17(3)21(14-27(20)6)28(7,8)9/h10-12,14H,13H2,1-9H3/q+1/i1D3,3D3,13D2
InChIKeyQQLIZSXVIWVKHB-MYSMYSLHSA-N
MW416.65 g/mol
LogP5.78
Rot. Bonds6

About [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

[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 (PubChem CID 169076413) has the molecular formula C23H33F3NSi+ and a molecular weight of 416.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169076413
Molecular FormulaC23H33F3NSi+
Molecular Weight416.65 g/mol
Exact Mass416.28
IUPAC Name[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
SMILES[2H]C([2H])([2H])c1cc(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)c[n+]2C)c(C)cc1C([2H])([2H])C(C)(C)C(F)(F)F
InChIInChI=1S/C23H33F3NSi/c1-15-11-19(16(2)10-18(15)13-22(4,5)23(24,25)26)20-12-17(3)21(14-27(20)6)28(7,8)9/h10-12,14H,13H2,1-9H3/q+1/i1D3,3D3,13D2
InChIKeyQQLIZSXVIWVKHB-MYSMYSLHSA-N
XLogP5.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.78
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'}

Analyze [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 with MolForge

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Related Compounds

[1,4-dimethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171724044
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 171724066
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
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
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723647
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 169309125
[1,4-dimethyl-6-[2-methyl-5-(4-methylphenyl)-4-trimethylsilylphenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163850942
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
2-[5-[3-(2-deuteriopropan-2-yl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[5-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(3-methylphenyl)-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 163472074

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H]C([2H])([2H])c1cc(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)c[n+]2C)c(C)cc1C([2H])([2H])C(C)(C)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is QQLIZSXVIWVKHB-MYSMYSLHSA-N. The full InChI is InChI=1S/C23H33F3NSi/c1-15-11-19(16(2)10-18(15)13-22(4,5)23(24,25)26)20-12-17(3)21(14-27(20)6)28(7,8)9/h10-12,14H,13H2,1-9H3/q+1/i1D3,3D3,13D2.
What are the key properties of [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?
[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 has a molecular weight of 416.65 g/mol, XLogP of 5.78, 6 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-3,3,3-trifluoro-2,2-dimethylpropyl)-2-methyl-5-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 169076413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).