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

C29H30N+ — CID 140920631

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

4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140920631) has the molecular formula C29H30N+ and a molecular weight of 404.64 g/mol. Its IUPAC name is 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 140920631
• Molecular Formula: C29H30N+
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.31
• IUPAC Name: 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1
• InChI: InChI=1S/C29H30N/c1-19-11-10-12-20(2)29(19)27-17-28(30(6)18-23(27)5)26-16-25(21(3)15-22(26)4)24-13-8-7-9-14-24/h7-18H,1-6H3/q+1/i1D3,2D3,3D3,5D3
• InChIKey: VFHXDXPYKOVEHQ-YRBNFMKKSA-N
• XLogP: 7.05
• TPSA: 3.88 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	7.05
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 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 140920631) is 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.

What is the InChIKey of 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is VFHXDXPYKOVEHQ-YRBNFMKKSA-N. The full InChI is InChI=1S/C29H30N/c1-19-11-10-12-20(2)29(19)27-17-28(30(6)18-23(27)5)26-16-25(21(3)15-22(26)4)24-13-8-7-9-14-24/h7-18H,1-6H3/q+1/i1D3,2D3,3D3,5D3.

What are the key properties of 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?

4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 404.64 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140920631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).