6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
C96H120N6+6 — CID 160668521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILESCc1ccc(C)c(-c2ccc(C)c(C)[n+]2C)c1.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)cccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)ccc2C)[n+](C)c1C
InChIInChI=1S/6C16H20N/c2*1-11-6-7-13(3)15(10-11)16-9-8-12(2)14(4)17(16)5;1-11-9-10-15(17(5)14(11)4)16-12(2)7-6-8-13(16)3;3*1-11-8-6-7-9-15(11)16-13(3)10-12(2)14(4)17(16)5/h6*6-10H,1-5H3/q6*+1/i2D3;;1D3;2D3;;
InChIKeyGFLNDSPGIFFMED-HWTFCKLUSA-N
MW1367.11 g/mol
LogP20.47
Rot. Bonds9
About 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160668521) has the molecular formula C96H120N6+6 and a molecular weight of 1367.11 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.
Molecular Properties
| Compound Name | 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium |
|---|---|
| PubChem CID | 160668521 |
| Molecular Formula | C96H120N6+6 |
| Molecular Weight | 1367.11 g/mol |
| Exact Mass | 1366.01 |
| IUPAC Name | 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium |
| SMILES | Cc1ccc(C)c(-c2ccc(C)c(C)[n+]2C)c1.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)cccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)ccc2C)[n+](C)c1C |
| InChI | InChI=1S/6C16H20N/c2*1-11-6-7-13(3)15(10-11)16-9-8-12(2)14(4)17(16)5;1-11-9-10-15(17(5)14(11)4)16-12(2)7-6-8-13(16)3;3*1-11-8-6-7-9-15(11)16-13(3)10-12(2)14(4)17(16)5/h6*6-10H,1-5H3/q6*+1/i2D3;;1D3;2D3;; |
| InChIKey | GFLNDSPGIFFMED-HWTFCKLUSA-N |
| XLogP | 20.47 |
| TPSA | 23.28 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | 9 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1367.11 |
| LogP ≤ 5 | 20.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (CID 160668521) is 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is Cc1ccc(C)c(-c2ccc(C)c(C)[n+]2C)c1.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.Cc1ccccc1-c1c(C)cc(C)c(C)[n+]1C.[2H]C([2H])([2H])c1cc(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)cccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2cc(C)ccc2C)[n+](C)c1C.
What is the InChIKey of 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is GFLNDSPGIFFMED-HWTFCKLUSA-N. The full InChI is InChI=1S/6C16H20N/c2*1-11-6-7-13(3)15(10-11)16-9-8-12(2)14(4)17(16)5;1-11-9-10-15(17(5)14(11)4)16-12(2)7-6-8-13(16)3;3*1-11-8-6-7-9-15(11)16-13(3)10-12(2)14(4)17(16)5/h6*6-10H,1-5H3/q6*+1/i2D3;;1D3;2D3;;.
What are the key properties of 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1367.11 g/mol, XLogP of 20.47, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160668521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160668521 — identifiers, structure, computed properties (public domain)
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