5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine

C17H23N2+ — CID 169300729

IUPAC5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cn1
InChIInChI=1S/C17H23N2/c1-12-9-13(2)18-10-15(12)16-8-7-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i2D3
InChIKeyJPOBRBUMFBLFST-BMSJAHLVSA-N
MW258.40 g/mol
LogP3.49
Rot. Bonds2

About 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine

5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine (PubChem CID 169300729) has the molecular formula C17H23N2+ and a molecular weight of 258.40 g/mol. Its IUPAC name is 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
PubChem CID169300729
Molecular FormulaC17H23N2+
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cn1
InChIInChI=1S/C17H23N2/c1-12-9-13(2)18-10-15(12)16-8-7-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i2D3
InChIKeyJPOBRBUMFBLFST-BMSJAHLVSA-N
XLogP3.49
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
CID 169300664
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
CID 169300662
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-2-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium
CID 169015319
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 177270944
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495

Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine?
The IUPAC name of 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine (CID 169300729) is 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine.
What is the SMILES notation for 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine?
The canonical SMILES for 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(C)c(-c2ccc(C(C)(C)C)c[n+]2C)cn1.
What is the InChIKey of 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine?
The InChIKey is JPOBRBUMFBLFST-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H23N2/c1-12-9-13(2)18-10-15(12)16-8-7-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i2D3.
What are the key properties of 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine?
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine has a molecular weight of 258.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169300729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).