1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium

C28H31N2+ — CID 149345562

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

1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium (PubChem CID 149345562) has the molecular formula C28H31N2+ and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium
• PubChem CID: 149345562
• Molecular Formula: C28H31N2+
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.30
• IUPAC Name: 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)ccc1-c1cccc(-c2n(-c3c(C([2H])([2H])[2H])cc(C)cc3C([2H])([2H])[2H])cc[n+]2C)c1C
• InChI: InChI=1S/C28H31N2/c1-18-11-12-24(20(3)15-18)25-9-8-10-26(23(25)6)28-29(7)13-14-30(28)27-21(4)16-19(2)17-22(27)5/h8-17H,1-7H3/q+1/i3D3,4D3,5D3
• InChIKey: AYZSYZPINCLPJK-YJMGCJIZSA-N
• XLogP: 6.49
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium (CID 149345562) is 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium.

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

The canonical SMILES for 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium is [2H]C([2H])([2H])c1cc(C)ccc1-c1cccc(-c2n(-c3c(C([2H])([2H])[2H])cc(C)cc3C([2H])([2H])[2H])cc[n+]2C)c1C.

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

The InChIKey is AYZSYZPINCLPJK-YJMGCJIZSA-N. The full InChI is InChI=1S/C28H31N2/c1-18-11-12-24(20(3)15-18)25-9-8-10-26(23(25)6)28-29(7)13-14-30(28)27-21(4)16-19(2)17-22(27)5/h8-17H,1-7H3/q+1/i3D3,4D3,5D3.

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

1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium has a molecular weight of 404.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-3-[4-methyl-2-(trideuteriomethyl)phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 149345562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).