1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide

C46H72Br2N4O2 — CID 175686330

About 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide

1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide (PubChem CID 175686330) has the molecular formula C46H72Br2N4O2 and a molecular weight of 872.92 g/mol. Its IUPAC name is 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide.

Molecular Properties

• Compound Name: 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
• PubChem CID: 175686330
• Molecular Formula: C46H72Br2N4O2
• Molecular Weight: 872.92 g/mol
• Exact Mass: 870.40
• IUPAC Name: 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
• SMILES: CCCCCCCCCCOc1ccc(C[n+]2ccn(CCCCCCn3cc[n+](Cc4ccc(OCCCCCCCCCC)cc4)c3)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C46H72N4O2.2BrH/c1-3-5-7-9-11-13-17-21-37-51-45-27-23-43(24-28-45)39-49-35-33-47(41-49)31-19-15-16-20-32-48-34-36-50(42-48)40-44-25-29-46(30-26-44)52-38-22-18-14-12-10-8-6-4-2;;/h23-30,33-36,41-42H,3-22,31-32,37-40H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: ZFGYXBQRZKQFQD-UHFFFAOYSA-L
• XLogP: 5.27
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide?

The IUPAC name of 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide (CID 175686330) is 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide.

What is the SMILES notation for 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide?

The canonical SMILES for 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide is CCCCCCCCCCOc1ccc(C[n+]2ccn(CCCCCCn3cc[n+](Cc4ccc(OCCCCCCCCCC)cc4)c3)c2)cc1.[Br-].[Br-].

What is the InChIKey of 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide?

The InChIKey is ZFGYXBQRZKQFQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H72N4O2.2BrH/c1-3-5-7-9-11-13-17-21-37-51-45-27-23-43(24-28-45)39-49-35-33-47(41-49)31-19-15-16-20-32-48-34-36-50(42-48)40-44-25-29-46(30-26-44)52-38-22-18-14-12-10-8-6-4-2;;/h23-30,33-36,41-42H,3-22,31-32,37-40H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide?

1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide has a molecular weight of 872.92 g/mol, XLogP of 5.27, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide is sourced from PubChem (CID 175686330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).