1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium

C₁₂H₁₇N₂O+ — CID 155615451

About 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium

1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium (PubChem CID 155615451) has the molecular formula C₁₂H₁₇N₂O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium
• PubChem CID: 155615451
• Molecular Formula: C₁₂H₁₇N₂O+
• Molecular Weight: 205.28 g/mol
• Exact Mass: 205.13
• IUPAC Name: 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium
• SMILES: CC(C)(C)[n+]1ccn(C2=CC=CCO2)c1
• InChI: InChI=1S/C12H17N2O/c1-12(2,3)14-8-7-13(10-14)11-6-4-5-9-15-11/h4-8,10H,9H2,1-3H3/q+1
• InChIKey: LMQVKEZGEJVEBM-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 18.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.28
LogP ≤ 5	1.92
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-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium?

The IUPAC name of 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium (CID 155615451) is 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium.

What is the SMILES notation for 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium?

The canonical SMILES for 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium is CC(C)(C)[n+]1ccn(C2=CC=CCO2)c1.

What is the InChIKey of 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium?

The InChIKey is LMQVKEZGEJVEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O/c1-12(2,3)14-8-7-13(10-14)11-6-4-5-9-15-11/h4-8,10H,9H2,1-3H3/q+1.

What are the key properties of 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium?

1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium has a molecular weight of 205.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(2H-pyran-6-yl)imidazol-1-ium is sourced from PubChem (CID 155615451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155615451 — identifiers, structure, computed properties (public domain)

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