benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium

C55H68NO3P+2 — CID 177328443

About benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium

benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium (PubChem CID 177328443) has the molecular formula C55H68NO3P+2 and a molecular weight of 822.13 g/mol. Its IUPAC name is benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium.

Molecular Properties

• Compound Name: benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium
• PubChem CID: 177328443
• Molecular Formula: C55H68NO3P+2
• Molecular Weight: 822.13 g/mol
• Exact Mass: 821.49
• IUPAC Name: benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(Cc2ccccc2)Cc2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C55H68NO3P/c1-54(2,3)45-55(4,5)48-31-35-50(36-32-48)59-41-40-57-39-37-56(6,43-46-21-11-7-12-22-46)44-47-29-33-49(34-30-47)58-38-19-20-42-60(51-23-13-8-14-24-51,52-25-15-9-16-26-52)53-27-17-10-18-28-53/h7-18,21-36H,19-20,37-45H2,1-6H3/q+2
• InChIKey: AJNVHWGWTJTFRL-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.13
LogP ≤ 5	11.80
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium?

The IUPAC name of benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium (CID 177328443) is benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium.

What is the SMILES notation for benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium?

The canonical SMILES for benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(Cc2ccccc2)Cc2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium?

The InChIKey is AJNVHWGWTJTFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68NO3P/c1-54(2,3)45-55(4,5)48-31-35-50(36-32-48)59-41-40-57-39-37-56(6,43-46-21-11-7-12-22-46)44-47-29-33-49(34-30-47)58-38-19-20-42-60(51-23-13-8-14-24-51,52-25-15-9-16-26-52)53-27-17-10-18-28-53/h7-18,21-36H,19-20,37-45H2,1-6H3/q+2.

What are the key properties of benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium?

benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium has a molecular weight of 822.13 g/mol, XLogP of 11.80, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-methyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-[[4-(4-triphenylphosphaniumylbutoxy)phenyl]methyl]azanium is sourced from PubChem (CID 177328443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).