1,2,3-trimethylimidazol-1-ium

C₁₂H₂₂N₄+2 — CID 158300454

About 1,2,3-trimethylimidazol-1-ium

1,2,3-trimethylimidazol-1-ium (PubChem CID 158300454) has the molecular formula C₁₂H₂₂N₄+2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1,2,3-trimethylimidazol-1-ium.

Molecular Properties

• Compound Name: 1,2,3-trimethylimidazol-1-ium
• PubChem CID: 158300454
• Molecular Formula: C₁₂H₂₂N₄+2
• Molecular Weight: 222.34 g/mol
• Exact Mass: 222.18
• IUPAC Name: 1,2,3-trimethylimidazol-1-ium
• SMILES: Cc1n(C)cc[n+]1C.Cc1n(C)cc[n+]1C
• InChI: InChI=1S/2C6H11N2/c2*1-6-7(2)4-5-8(6)3/h2*4-5H,1-3H3/q2*+1
• InChIKey: GMLAJEPAPAWKGW-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.34
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylimidazol-1-ium?

The IUPAC name of 1,2,3-trimethylimidazol-1-ium (CID 158300454) is 1,2,3-trimethylimidazol-1-ium.

What is the SMILES notation for 1,2,3-trimethylimidazol-1-ium?

The canonical SMILES for 1,2,3-trimethylimidazol-1-ium is Cc1n(C)cc[n+]1C.Cc1n(C)cc[n+]1C.

What is the InChIKey of 1,2,3-trimethylimidazol-1-ium?

The InChIKey is GMLAJEPAPAWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N2/c2*1-6-7(2)4-5-8(6)3/h2*4-5H,1-3H3/q2*+1.

What are the key properties of 1,2,3-trimethylimidazol-1-ium?

1,2,3-trimethylimidazol-1-ium has a molecular weight of 222.34 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 158300454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158300454 — identifiers, structure, computed properties (public domain)

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