1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium

C23H26N+ — CID 160748042

IUPAC1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cccc(-c3c(C)cccc3C([2H])([2H])[2H])c2C)cc1C
InChIInChI=1S/C23H26N/c1-15-9-7-10-16(2)23(15)21-12-8-11-20(19(21)5)22-13-17(3)18(4)14-24(22)6/h7-14H,1-6H3/q+1/i1D3,4D3
InChIKeyXXBZYMANJBNENA-ACTZCTKRSA-N
MW322.50 g/mol
LogP5.39
Rot. Bonds4

About 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium

1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160748042) has the molecular formula C23H26N+ and a molecular weight of 322.50 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID160748042
Molecular FormulaC23H26N+
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cccc(-c3c(C)cccc3C([2H])([2H])[2H])c2C)cc1C
InChIInChI=1S/C23H26N/c1-15-9-7-10-16(2)23(15)21-12-8-11-20(19(21)5)22-13-17(3)18(4)14-24(22)6/h7-14H,1-6H3/q+1/i1D3,4D3
InChIKeyXXBZYMANJBNENA-ACTZCTKRSA-N
XLogP5.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.39
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)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140920522
2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 158903350
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;bis(1,3,6-trimethyl-2-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium);1,3,6-trimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 160616444
1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,2,3-trimethyl-6-(2-methylphenyl)pyridin-1-ium;1,3,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 163765512
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 162171210
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 160748042) is 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cccc(-c3c(C)cccc3C([2H])([2H])[2H])c2C)cc1C.
What is the InChIKey of 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XXBZYMANJBNENA-ACTZCTKRSA-N. The full InChI is InChI=1S/C23H26N/c1-15-9-7-10-16(2)23(15)21-12-8-11-20(19(21)5)22-13-17(3)18(4)14-24(22)6/h7-14H,1-6H3/q+1/i1D3,4D3.
What are the key properties of 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 322.50 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160748042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).