1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium

C23H29N2+ — CID 58240311

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium (PubChem CID 58240311) has the molecular formula C23H29N2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
• PubChem CID: 58240311
• Molecular Formula: C23H29N2+
• Molecular Weight: 333.50 g/mol
• Exact Mass: 333.23
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C23H29N2/c1-16(2)19-12-9-13-20(17(3)4)22(19)25-15-14-24(6)23(25)21-11-8-7-10-18(21)5/h7-17H,1-6H3/q+1
• InChIKey: GBQRAAJBKFUJQY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	333.50
LogP ≤ 5	5.52
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-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium (CID 58240311) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium is Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?

The InChIKey is GBQRAAJBKFUJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2/c1-16(2)19-12-9-13-20(17(3)4)22(19)25-15-14-24(6)23(25)21-11-8-7-10-18(21)5/h7-17H,1-6H3/q+1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium has a molecular weight of 333.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium is sourced from PubChem (CID 58240311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).