1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide

C28H36Br2N4 — CID 56955466

About 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide

1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide (PubChem CID 56955466) has the molecular formula C28H36Br2N4 and a molecular weight of 588.43 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide.

Molecular Properties

• Compound Name: 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide
• PubChem CID: 56955466
• Molecular Formula: C28H36Br2N4
• Molecular Weight: 588.43 g/mol
• Exact Mass: 586.13
• IUPAC Name: 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide
• SMILES: Cc1cc(C)c(-n2cc[n+](CCCC[n+]3ccn(-c4c(C)cc(C)cc4C)c3)c2)c(C)c1.[Br-].[Br-]
• InChI: InChI=1S/C28H36N4.2BrH/c1-21-15-23(3)27(24(4)16-21)31-13-11-29(19-31)9-7-8-10-30-12-14-32(20-30)28-25(5)17-22(2)18-26(28)6;;/h11-20H,7-10H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: WMVRVQRWWZMFPA-UHFFFAOYSA-L
• XLogP: -0.82
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide?

The IUPAC name of 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide (CID 56955466) is 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide.

What is the SMILES notation for 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide?

The canonical SMILES for 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide is Cc1cc(C)c(-n2cc[n+](CCCC[n+]3ccn(-c4c(C)cc(C)cc4C)c3)c2)c(C)c1.[Br-].[Br-].

What is the InChIKey of 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide?

The InChIKey is WMVRVQRWWZMFPA-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N4.2BrH/c1-21-15-23(3)27(24(4)16-21)31-13-11-29(19-31)9-7-8-10-30-12-14-32(20-30)28-25(5)17-22(2)18-26(28)6;;/h11-20H,7-10H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide?

1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide has a molecular weight of 588.43 g/mol, XLogP of -0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4,6-trimethylphenyl)-3-[4-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butyl]imidazol-3-ium dibromide is sourced from PubChem (CID 56955466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).