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

C28H28N+ — CID 140920522

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

1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140920522) has the molecular formula C28H28N+ and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140920522
• Molecular Formula: C28H28N+
• Molecular Weight: 387.59 g/mol
• Exact Mass: 387.28
• IUPAC Name: 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])([2H])[2H])c(-c3ccccc3C([2H])([2H])[2H])c2C)cc1-c1ccccc1
• InChI: InChI=1S/C28H28N/c1-19-11-9-10-14-24(19)28-20(2)15-16-25(22(28)4)27-17-26(21(3)18-29(27)5)23-12-7-6-8-13-23/h6-18H,1-5H3/q+1/i1D3,2D3,3D3
• InChIKey: ACNLGVOVUBFUOJ-GQALSZNTSA-N
• XLogP: 6.75
• TPSA: 3.88 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.59
LogP ≤ 5	6.75
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 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (CID 140920522) is 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccc(C([2H])([2H])[2H])c(-c3ccccc3C([2H])([2H])[2H])c2C)cc1-c1ccccc1.

What is the InChIKey of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is ACNLGVOVUBFUOJ-GQALSZNTSA-N. The full InChI is InChI=1S/C28H28N/c1-19-11-9-10-14-24(19)28-20(2)15-16-25(22(28)4)27-17-26(21(3)18-29(27)5)23-12-7-6-8-13-23/h6-18H,1-5H3/q+1/i1D3,2D3,3D3.

What are the key properties of 1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 387.59 g/mol, XLogP of 6.75, 6 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)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).