4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide

C46H64Br2N2O2 — CID 159603734

About 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide

4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide (PubChem CID 159603734) has the molecular formula C46H64Br2N2O2 and a molecular weight of 836.84 g/mol. Its IUPAC name is 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide.

Molecular Properties

• Compound Name: 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
• PubChem CID: 159603734
• Molecular Formula: C46H64Br2N2O2
• Molecular Weight: 836.84 g/mol
• Exact Mass: 834.33
• IUPAC Name: 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
• SMILES: CC[N+](CC)(CC)CCCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCC[N+](CC)(CC)CC)cc2)c2ccccc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C46H64N2O2.2BrH/c1-7-47(8-2,9-3)35-19-21-37-49-43-31-27-41(28-32-43)45(39-23-15-13-16-24-39)46(40-25-17-14-18-26-40)42-29-33-44(34-30-42)50-38-22-20-36-48(10-4,11-5)12-6;;/h13-18,23-34H,7-12,19-22,35-38H2,1-6H3;2*1H/q+2;;/p-2/b46-45+
• InChIKey: XDMMTIVSKCWYFB-DWOVJRQWSA-L
• XLogP: 4.77
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.84
LogP ≤ 5	4.77
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_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide?

The IUPAC name of 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide (CID 159603734) is 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide.

What is the SMILES notation for 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide?

The canonical SMILES for 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide is CC[N+](CC)(CC)CCCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCC[N+](CC)(CC)CC)cc2)c2ccccc2)cc1.[Br-].[Br-].

What is the InChIKey of 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide?

The InChIKey is XDMMTIVSKCWYFB-DWOVJRQWSA-L. The full InChI is InChI=1S/C46H64N2O2.2BrH/c1-7-47(8-2,9-3)35-19-21-37-49-43-31-27-41(28-32-43)45(39-23-15-13-16-24-39)46(40-25-17-14-18-26-40)42-29-33-44(34-30-42)50-38-22-20-36-48(10-4,11-5)12-6;;/h13-18,23-34H,7-12,19-22,35-38H2,1-6H3;2*1H/q+2;;/p-2/b46-45+;;.

What are the key properties of 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide?

4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide has a molecular weight of 836.84 g/mol, XLogP of 4.77, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide is sourced from PubChem (CID 159603734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).