1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide

C51H79Br2N5 — CID 25068115

About 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide

1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide (PubChem CID 25068115) has the molecular formula C51H79Br2N5 and a molecular weight of 922.04 g/mol. Its IUPAC name is 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide.

Molecular Properties

• Compound Name: 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
• PubChem CID: 25068115
• Molecular Formula: C51H79Br2N5
• Molecular Weight: 922.04 g/mol
• Exact Mass: 919.47
• IUPAC Name: 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
• SMILES: CCCCCCCCCCCCCCCC[n+]1cn(-c2cccc(-n3c[n+](CCCCCCCCCCCCCCCC)c4ccccc43)n2)c2ccccc21.[Br-].[Br-]
• InChI: InChI=1S/C51H79N5.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-53-44-55(48-38-31-29-36-46(48)53)50-40-35-41-51(52-50)56-45-54(47-37-30-32-39-49(47)56)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h29-32,35-41,44-45H,3-28,33-34,42-43H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: NVMAUKICQLIKQX-UHFFFAOYSA-L
• XLogP: 8.52
• TPSA: 30.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.04
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide?

The IUPAC name of 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide (CID 25068115) is 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide.

What is the SMILES notation for 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide?

The canonical SMILES for 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide is CCCCCCCCCCCCCCCC[n+]1cn(-c2cccc(-n3c[n+](CCCCCCCCCCCCCCCC)c4ccccc43)n2)c2ccccc21.[Br-].[Br-].

What is the InChIKey of 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide?

The InChIKey is NVMAUKICQLIKQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H79N5.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-42-53-44-55(48-38-31-29-36-46(48)53)50-40-35-41-51(52-50)56-45-54(47-37-30-32-39-49(47)56)43-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h29-32,35-41,44-45H,3-28,33-34,42-43H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide?

1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide has a molecular weight of 922.04 g/mol, XLogP of 8.52, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide is sourced from PubChem (CID 25068115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).