2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium

C12H20N+ — CID 176815543

IUPAC2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c(C(C)(C)C)[n+](C)c1
InChIInChI=1S/C12H20N/c1-9-7-10(2)11(12(3,4)5)13(6)8-9/h7-8H,1-6H3/q+1/i1D3,2D3
InChIKeyJXHYSPXLCULFPU-WFGJKAKNSA-N
MW184.34 g/mol
LogP2.43
Rot. Bonds2

About 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium

2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 176815543) has the molecular formula C12H20N+ and a molecular weight of 184.34 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID176815543
Molecular FormulaC12H20N+
Molecular Weight184.34 g/mol
Exact Mass184.20
IUPAC Name2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c(C(C)(C)C)[n+](C)c1
InChIInChI=1S/C12H20N/c1-9-7-10(2)11(12(3,4)5)13(6)8-9/h7-8H,1-6H3/q+1/i1D3,2D3
InChIKeyJXHYSPXLCULFPU-WFGJKAKNSA-N
XLogP2.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.34
LogP ≤ 52.43
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

2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 176815536
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
1,3-dimethyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 157406942
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
CID 165028726
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162132165
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 169309125
4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
CID 166043921

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium (CID 176815543) is 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c(C(C)(C)C)[n+](C)c1.
What is the InChIKey of 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is JXHYSPXLCULFPU-WFGJKAKNSA-N. The full InChI is InChI=1S/C12H20N/c1-9-7-10(2)11(12(3,4)5)13(6)8-9/h7-8H,1-6H3/q+1/i1D3,2D3.
What are the key properties of 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium?
2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 184.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-3,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 176815543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).