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

C24H28N+ — CID 158754287

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

2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158754287) has the molecular formula C24H28N+ and a molecular weight of 339.55 g/mol. Its IUPAC name is 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 158754287
• Molecular Formula: C24H28N+
• Molecular Weight: 339.55 g/mol
• Exact Mass: 339.28
• IUPAC Name: 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c(-c3cc(C([2H])([2H])[2H])cc[n+]3C)c2C)c(C)c1
• InChI: InChI=1S/C24H28N/c1-15-8-9-21(17(3)12-15)23-18(4)14-19(5)24(20(23)6)22-13-16(2)10-11-25(22)7/h8-14H,1-7H3/q+1/i1D3,2D3,5D3
• InChIKey: INEINJZIAFMQNP-VQVNNDEWSA-N
• XLogP: 5.70
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.55
LogP ≤ 5	5.70
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 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (CID 158754287) is 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)cc(C([2H])([2H])[2H])c(-c3cc(C([2H])([2H])[2H])cc[n+]3C)c2C)c(C)c1.

What is the InChIKey of 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is INEINJZIAFMQNP-VQVNNDEWSA-N. The full InChI is InChI=1S/C24H28N/c1-15-8-9-21(17(3)12-15)23-18(4)14-19(5)24(20(23)6)22-13-16(2)10-11-25(22)7/h8-14H,1-7H3/q+1/i1D3,2D3,5D3.

What are the key properties of 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?

2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 339.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158754287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).