2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

C11H18N+ — CID 176815536

IUPAC2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(C(C)(C)C)c1
InChIInChI=1S/C11H18N/c1-9-6-7-12(5)10(8-9)11(2,3)4/h6-8H,1-5H3/q+1/i1D3
InChIKeyWNQAEMLOGDDMLE-FIBGUPNXSA-N
MW167.29 g/mol
LogP2.12
Rot. Bonds1

About 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 176815536) has the molecular formula C11H18N+ and a molecular weight of 167.29 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID176815536
Molecular FormulaC11H18N+
Molecular Weight167.29 g/mol
Exact Mass167.16
IUPAC Name2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(C(C)(C)C)c1
InChIInChI=1S/C11H18N/c1-9-6-7-12(5)10(8-9)11(2,3)4/h6-8H,1-5H3/q+1/i1D3
InChIKeyWNQAEMLOGDDMLE-FIBGUPNXSA-N
XLogP2.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.29
LogP ≤ 52.12
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-3,5-bis(trideuteriomethyl)pyridin-1-ium
CID 176815543
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
trimethyl-[1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-4-yl]germane
CID 166010836
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
CID 140944487
2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 158754287
1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
CID 165028726
1,2,4-trimethylpyridin-1-ium iodide
CID 12543163
2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162132165
2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium
CID 153276081
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 176617904
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161246265

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (CID 176815536) is 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is WNQAEMLOGDDMLE-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H18N/c1-9-6-7-12(5)10(8-9)11(2,3)4/h6-8H,1-5H3/q+1/i1D3.
What are the key properties of 2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 167.29 g/mol, XLogP of 2.12, 1 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-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 176815536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).