4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

C20H25F3N+ — CID 169309125

IUPAC4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C([2H])([2H])[2H])c(C(F)(F)F)cc2C)cc1C(C)(C)C
InChIInChI=1S/C20H25F3N/c1-12-9-17(20(21,22)23)13(2)8-15(12)18-10-16(19(4,5)6)14(3)11-24(18)7/h8-11H,1-7H3/q+1/i2D3,3D3
InChIKeyDBMBPZFXQKNVMT-XERRXZQWSA-N
MW342.46 g/mol
LogP5.42
Rot. Bonds3

About 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 169309125) has the molecular formula C20H25F3N+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID169309125
Molecular FormulaC20H25F3N+
Molecular Weight342.46 g/mol
Exact Mass342.23
IUPAC Name4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C([2H])([2H])[2H])c(C(F)(F)F)cc2C)cc1C(C)(C)C
InChIInChI=1S/C20H25F3N/c1-12-9-17(20(21,22)23)13(2)8-15(12)18-10-16(19(4,5)6)14(3)11-24(18)7/h8-11H,1-7H3/q+1/i2D3,3D3
InChIKeyDBMBPZFXQKNVMT-XERRXZQWSA-N
XLogP5.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 171724066
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
[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
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 169309125) is 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C([2H])([2H])[2H])c(C(F)(F)F)cc2C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is DBMBPZFXQKNVMT-XERRXZQWSA-N. The full InChI is InChI=1S/C20H25F3N/c1-12-9-17(20(21,22)23)13(2)8-15(12)18-10-16(19(4,5)6)14(3)11-24(18)7/h8-11H,1-7H3/q+1/i2D3,3D3.
What are the key properties of 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 342.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 169309125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).