1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium

C31H45N2+ — CID 140932618

About 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium

1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium (PubChem CID 140932618) has the molecular formula C31H45N2+ and a molecular weight of 445.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium
• PubChem CID: 140932618
• Molecular Formula: C31H45N2+
• Molecular Weight: 445.72 g/mol
• Exact Mass: 445.36
• IUPAC Name: 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium
• SMILES: Cc1c(-n2cc[n+](C)c2C)cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C31H45N2/c1-19(2)24-15-26(20(3)4)30(27(16-24)21(5)6)25-17-28(31(9,10)11)22(7)29(18-25)33-14-13-32(12)23(33)8/h13-21H,1-12H3/q+1
• InChIKey: ZLBBNUYWVCJOBY-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.72
LogP ≤ 5	8.25
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-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium?

The IUPAC name of 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium (CID 140932618) is 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium.

What is the SMILES notation for 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium?

The canonical SMILES for 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium is Cc1c(-n2cc[n+](C)c2C)cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C(C)(C)C.

What is the InChIKey of 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium?

The InChIKey is ZLBBNUYWVCJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N2/c1-19(2)24-15-26(20(3)4)30(27(16-24)21(5)6)25-17-28(31(9,10)11)22(7)29(18-25)33-14-13-32(12)23(33)8/h13-21H,1-12H3/q+1.

What are the key properties of 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium?

1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium has a molecular weight of 445.72 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 140932618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).