2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium

C36H52N4+2 — CID 146682879

About 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium

2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium (PubChem CID 146682879) has the molecular formula C36H52N4+2 and a molecular weight of 540.84 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium.

Molecular Properties

• Compound Name: 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium
• PubChem CID: 146682879
• Molecular Formula: C36H52N4+2
• Molecular Weight: 540.84 g/mol
• Exact Mass: 540.42
• IUPAC Name: 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium
• SMILES: Cc1c(C)[n+](CCC(C)C)c(-c2n(CCc3ccccc3)c(C)c(C)[n+]2CCC(C)C)n1CCc1ccccc1
• InChI: InChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2
• InChIKey: TUYDOZLOJGQRQJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	7.34
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 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium?

The IUPAC name of 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium (CID 146682879) is 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium.

What is the SMILES notation for 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium?

The canonical SMILES for 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium is Cc1c(C)[n+](CCC(C)C)c(-c2n(CCc3ccccc3)c(C)c(C)[n+]2CCC(C)C)n1CCc1ccccc1.

What is the InChIKey of 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium?

The InChIKey is TUYDOZLOJGQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4/c1-27(2)19-23-37-29(5)31(7)39(25-21-33-15-11-9-12-16-33)35(37)36-38(24-20-28(3)4)30(6)32(8)40(36)26-22-34-17-13-10-14-18-34/h9-18,27-28H,19-26H2,1-8H3/q+2.

What are the key properties of 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium?

2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium has a molecular weight of 540.84 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium-2-yl]-4,5-dimethyl-1-(3-methylbutyl)-3-(2-phenylethyl)imidazol-1-ium is sourced from PubChem (CID 146682879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).