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

C21H22N+ — CID 158624944

IUPAC1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1ccc(C)c(-c2cc(C)cc[n+]2C)c1
InChIInChI=1S/C21H22N/c1-15-11-12-22(4)21(13-15)20-14-18(10-9-17(20)3)19-8-6-5-7-16(19)2/h5-14H,1-4H3/q+1/i2D3
InChIKeyQOZFDQHFSNSPNY-BMSJAHLVSA-N
MW291.43 g/mol
LogP4.77
Rot. Bonds3

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

1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (PubChem CID 158624944) has the molecular formula C21H22N+ and a molecular weight of 291.43 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
PubChem CID158624944
Molecular FormulaC21H22N+
Molecular Weight291.43 g/mol
Exact Mass291.19
IUPAC Name1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1ccc(C)c(-c2cc(C)cc[n+]2C)c1
InChIInChI=1S/C21H22N/c1-15-11-12-22(4)21(13-15)20-14-18(10-9-17(20)3)19-8-6-5-7-16(19)2/h5-14H,1-4H3/q+1/i2D3
InChIKeyQOZFDQHFSNSPNY-BMSJAHLVSA-N
XLogP4.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159418474
4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 159350258
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
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-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741
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
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 162285104
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
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160656819
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium (CID 158624944) is 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1ccc(C)c(-c2cc(C)cc[n+]2C)c1.
What is the InChIKey of 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?
The InChIKey is QOZFDQHFSNSPNY-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H22N/c1-15-11-12-22(4)21(13-15)20-14-18(10-9-17(20)3)19-8-6-5-7-16(19)2/h5-14H,1-4H3/q+1/i2D3.
What are the key properties of 1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium?
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium has a molecular weight of 291.43 g/mol, XLogP of 4.77, 3 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-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 158624944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).