[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide

C30H32Br2N4O2 — CID 159156361

About [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide

[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide (PubChem CID 159156361) has the molecular formula C30H32Br2N4O2 and a molecular weight of 640.42 g/mol. Its IUPAC name is [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide.

Molecular Properties

• Compound Name: [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
• PubChem CID: 159156361
• Molecular Formula: C30H32Br2N4O2
• Molecular Weight: 640.42 g/mol
• Exact Mass: 638.09
• IUPAC Name: [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
• SMILES: OCc1ccc(C[n+]2ccn(Cc3ccccc3Cn3cc[n+](Cc4ccc(CO)cc4)c3)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C30H32N4O2.2BrH/c35-21-27-9-5-25(6-10-27)17-31-13-15-33(23-31)19-29-3-1-2-4-30(29)20-34-16-14-32(24-34)18-26-7-11-28(22-36)12-8-26;;/h1-16,23-24,35-36H,17-22H2;2*1H/q+2;;/p-2
• InChIKey: GWUSPZWZRCBPLR-UHFFFAOYSA-L
• XLogP: -2.95
• TPSA: 58.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.42
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide?

The IUPAC name of [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide (CID 159156361) is [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide.

What is the SMILES notation for [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide?

The canonical SMILES for [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide is OCc1ccc(C[n+]2ccn(Cc3ccccc3Cn3cc[n+](Cc4ccc(CO)cc4)c3)c2)cc1.[Br-].[Br-].

What is the InChIKey of [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide?

The InChIKey is GWUSPZWZRCBPLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H32N4O2.2BrH/c35-21-27-9-5-25(6-10-27)17-31-13-15-33(23-31)19-29-3-1-2-4-30(29)20-34-16-14-32(24-34)18-26-7-11-28(22-36)12-8-26;;/h1-16,23-24,35-36H,17-22H2;2*1H/q+2;;/p-2.

What are the key properties of [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide?

[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide has a molecular weight of 640.42 g/mol, XLogP of -2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide is sourced from PubChem (CID 159156361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).