2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium

C16H20N+ — CID 158988048

IUPAC2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2cccc[n+]2C)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-12(2)14-8-9-15(13(3)11-14)16-7-5-6-10-17(16)4/h5-12H,1-4H3/q+1/i1D3,2D3,12D
InChIKeyQDLLMIOOJPMDSV-QLWPOVNFSA-N
MW233.39 g/mol
LogP3.61
Rot. Bonds4

About 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium

2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium (PubChem CID 158988048) has the molecular formula C16H20N+ and a molecular weight of 233.39 g/mol. Its IUPAC name is 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
PubChem CID158988048
Molecular FormulaC16H20N+
Molecular Weight233.39 g/mol
Exact Mass233.20
IUPAC Name2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(-c2cccc[n+]2C)c(C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-12(2)14-8-9-15(13(3)11-14)16-7-5-6-10-17(16)4/h5-12H,1-4H3/q+1/i1D3,2D3,12D
InChIKeyQDLLMIOOJPMDSV-QLWPOVNFSA-N
XLogP3.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.39
LogP ≤ 53.61
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-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2,2,2-trideuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158988047
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158202531
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium
CID 157123369
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
1-methyl-2-(3,9,9-trimethyl-6-propan-2-ylfluoren-2-yl)pyridin-1-ium
CID 157243436
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916879
4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium;chloromethane;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157248189
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161493951

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium (CID 158988048) is 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])C([2H])(c1ccc(-c2cccc[n+]2C)c(C)c1)C([2H])([2H])[2H].
What is the InChIKey of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium?
The InChIKey is QDLLMIOOJPMDSV-QLWPOVNFSA-N. The full InChI is InChI=1S/C16H20N/c1-12(2)14-8-9-15(13(3)11-14)16-7-5-6-10-17(16)4/h5-12H,1-4H3/q+1/i1D3,2D3,12D.
What are the key properties of 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium?
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium has a molecular weight of 233.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 158988048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).