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

C56H64N4+4 — CID 161493951

IUPAC2-(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
SMILESCc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cccc(-c2cccc[n+]2C)c1C
InChIInChI=1S/4C14H16N/c1-11-7-6-8-13(12(11)2)14-9-4-5-10-15(14)3;2*1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h4*4-10H,1-3H3/q4*+1/i2*1D3;;
InChIKeyUYJRCJDTVYRHFP-NAXAOJHISA-N
MW799.19 g/mol
LogP11.18
Rot. Bonds6

About 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

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 (PubChem CID 161493951) has the molecular formula C56H64N4+4 and a molecular weight of 799.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID161493951
Molecular FormulaC56H64N4+4
Molecular Weight799.19 g/mol
Exact Mass798.55
IUPAC Name2-(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
SMILESCc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cccc(-c2cccc[n+]2C)c1C
InChIInChI=1S/4C14H16N/c1-11-7-6-8-13(12(11)2)14-9-4-5-10-15(14)3;2*1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h4*4-10H,1-3H3/q4*+1/i2*1D3;;
InChIKeyUYJRCJDTVYRHFP-NAXAOJHISA-N
XLogP11.18
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.19
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium);2-(2,6-dimethylphenyl)-1,6-dimethylpyridin-1-ium
CID 158650265
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium;2-(2,3-dimethylphenyl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159163850
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;bis(1-methyl-2-(2,3,5-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 158992142
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)
CID 163681310
1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
CID 159170568
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,3-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium)
CID 158794578
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,3-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,3-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
CID 161103091
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4-dimethylpyridin-1-ium);bis(1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium)
CID 162081982
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159667026
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158656177
1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,3-dimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;tris(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium);1-methyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 161214433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1ccc(C)c(-c2cccc[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2cccc[n+]2C)c(C)c1.[2H]C([2H])([2H])c1cccc(-c2cccc[n+]2C)c1C.
What is the InChIKey of 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?
The InChIKey is UYJRCJDTVYRHFP-NAXAOJHISA-N. The full InChI is InChI=1S/4C14H16N/c1-11-7-6-8-13(12(11)2)14-9-4-5-10-15(14)3;2*1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-11-7-8-12(2)13(10-11)14-6-4-5-9-15(14)3/h4*4-10H,1-3H3/q4*+1/i2*1D3;;.
What are the key properties of 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?
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 has a molecular weight of 799.19 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161493951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).