[4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide

C34H47Br2NO3 — CID 177328630

About [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide

[4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide (PubChem CID 177328630) has the molecular formula C34H47Br2NO3 and a molecular weight of 677.56 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide
• PubChem CID: 177328630
• Molecular Formula: C34H47Br2NO3
• Molecular Weight: 677.56 g/mol
• Exact Mass: 675.19
• IUPAC Name: [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide
• SMILES: CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccc(OCc3cccc(Br)c3)cc2)c(C(C)(C)C)c1.[Br-]
• InChI: InChI=1S/C34H47BrNO3.BrH/c1-33(2,3)28-14-17-32(31(23-28)34(4,5)6)38-21-20-37-19-18-36(7,8)24-26-12-15-30(16-13-26)39-25-27-10-9-11-29(35)22-27;/h9-17,22-23H,18-21,24-25H2,1-8H3;1H/q+1;/p-1
• InChIKey: HKWLYLLYISNFCV-UHFFFAOYSA-M
• XLogP: 5.30
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.56
LogP ≤ 5	5.30
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide?

The IUPAC name of [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide (CID 177328630) is [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide.

What is the SMILES notation for [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide?

The canonical SMILES for [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide is CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccc(OCc3cccc(Br)c3)cc2)c(C(C)(C)C)c1.[Br-].

What is the InChIKey of [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide?

The InChIKey is HKWLYLLYISNFCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H47BrNO3.BrH/c1-33(2,3)28-14-17-32(31(23-28)34(4,5)6)38-21-20-37-19-18-36(7,8)24-26-12-15-30(16-13-26)39-25-27-10-9-11-29(35)22-27;/h9-17,22-23H,18-21,24-25H2,1-8H3;1H/q+1;/p-1.

What are the key properties of [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide?

[4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide has a molecular weight of 677.56 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-bromophenyl)methoxy]phenyl]methyl-[2-[2-(2,4-ditert-butylphenoxy)ethoxy]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 177328630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).