1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium

C21H22N+ — CID 167346400

IUPAC1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccc(C([2H])([2H])[2H])cc3C)[n+](C)c2)cc1
InChIInChI=1S/C21H22N/c1-15-5-8-18(9-6-15)19-10-12-21(22(4)14-19)20-11-7-16(2)13-17(20)3/h5-14H,1-4H3/q+1/i1D3,2D3
InChIKeyPQXRCKFWAONOFZ-WFGJKAKNSA-N
MW294.45 g/mol
LogP4.77
Rot. Bonds4

About 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 167346400) has the molecular formula C21H22N+ and a molecular weight of 294.45 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID167346400
Molecular FormulaC21H22N+
Molecular Weight294.45 g/mol
Exact Mass294.21
IUPAC Name1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccc(C([2H])([2H])[2H])cc3C)[n+](C)c2)cc1
InChIInChI=1S/C21H22N/c1-15-5-8-18(9-6-15)19-10-12-21(22(4)14-19)20-11-7-16(2)13-17(20)3/h5-14H,1-4H3/q+1/i1D3,2D3
InChIKeyPQXRCKFWAONOFZ-WFGJKAKNSA-N
XLogP4.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 54.77
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

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 161457382
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;bis(1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium);2-(2,4-dimethylphenyl)-1,5-dimethyl-4-phenylpyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 160966715
trimethyl-[1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-4-yl]germane
CID 166010836
7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine
CID 161198205
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
1-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-3-yl]-2,2-dimethylpropan-1-one
CID 59546734

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 167346400) is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2ccc(-c3ccc(C([2H])([2H])[2H])cc3C)[n+](C)c2)cc1.
What is the InChIKey of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is PQXRCKFWAONOFZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H22N/c1-15-5-8-18(9-6-15)19-10-12-21(22(4)14-19)20-11-7-16(2)13-17(20)3/h5-14H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium?
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 294.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 167346400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).