5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium

C20H27FN+ — CID 172534914

IUPAC5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C20H27FN/c1-13(2)17-11-19(16-9-8-15(21)10-14(16)3)22(7)12-18(17)20(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D
InChIKeyBNPPKJMWJBVVPJ-GYDXGMDDSA-N
MW307.48 g/mol
LogP5.05
Rot. Bonds4

About 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium

5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium (PubChem CID 172534914) has the molecular formula C20H27FN+ and a molecular weight of 307.48 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
PubChem CID172534914
Molecular FormulaC20H27FN+
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C20H27FN/c1-13(2)17-11-19(16-9-8-15(21)10-14(16)3)22(7)12-18(17)20(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D
InChIKeyBNPPKJMWJBVVPJ-GYDXGMDDSA-N
XLogP5.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.05
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

[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 172534850
[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 166010859
5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
CID 167357505
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
CID 176724383
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
[4-deuterio-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723772
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium (CID 172534914) is 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium is [2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1C(C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium?
The InChIKey is BNPPKJMWJBVVPJ-GYDXGMDDSA-N. The full InChI is InChI=1S/C20H27FN/c1-13(2)17-11-19(16-9-8-15(21)10-14(16)3)22(7)12-18(17)20(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D.
What are the key properties of 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium?
5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium has a molecular weight of 307.48 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 172534914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).