1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide

C28H24Br2N4 — CID 122453509

About 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide

1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide (PubChem CID 122453509) has the molecular formula C28H24Br2N4 and a molecular weight of 576.34 g/mol. Its IUPAC name is 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide.

Molecular Properties

• Compound Name: 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
• PubChem CID: 122453509
• Molecular Formula: C28H24Br2N4
• Molecular Weight: 576.34 g/mol
• Exact Mass: 574.04
• IUPAC Name: 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
• SMILES: [Br-].[Br-].c1ccc(-n2c[n+](CC[n+]3cn(-c4ccccc4)c4ccccc43)c3ccccc32)cc1
• InChI: InChI=1S/C28H24N4.2BrH/c1-3-11-23(12-4-1)31-21-29(25-15-7-9-17-27(25)31)19-20-30-22-32(24-13-5-2-6-14-24)28-18-10-8-16-26(28)30;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2
• InChIKey: QEGDVUPUWQFKIX-UHFFFAOYSA-L
• XLogP: -1.14
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.34
LogP ≤ 5	-1.14
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 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide?

The IUPAC name of 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide (CID 122453509) is 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide.

What is the SMILES notation for 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide?

The canonical SMILES for 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide is [Br-].[Br-].c1ccc(-n2c[n+](CC[n+]3cn(-c4ccccc4)c4ccccc43)c3ccccc32)cc1.

What is the InChIKey of 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide?

The InChIKey is QEGDVUPUWQFKIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N4.2BrH/c1-3-11-23(12-4-1)31-21-29(25-15-7-9-17-27(25)31)19-20-30-22-32(24-13-5-2-6-14-24)28-18-10-8-16-26(28)30;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2.

What are the key properties of 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide?

1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide has a molecular weight of 576.34 g/mol, XLogP of -1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide is sourced from PubChem (CID 122453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).