benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium

C35H58NO2+ — CID 134295314

About benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium

benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 134295314) has the molecular formula C35H58NO2+ and a molecular weight of 524.85 g/mol. Its IUPAC name is benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 134295314
• Molecular Formula: C35H58NO2+
• Molecular Weight: 524.85 g/mol
• Exact Mass: 524.45
• IUPAC Name: benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C35H58NO2/c1-32(2,3)26-33(4,5)27-34(6,7)28-35(8,9)30-17-19-31(20-18-30)38-24-23-37-22-21-36(10,11)25-29-15-13-12-14-16-29/h12-20H,21-28H2,1-11H3/q+1
• InChIKey: MBPDPZXUOYKPJQ-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.85
LogP ≤ 5	8.90
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium (CID 134295314) is benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium is CC(C)(C)CC(C)(C)CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is MBPDPZXUOYKPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58NO2/c1-32(2,3)26-33(4,5)27-34(6,7)28-35(8,9)30-17-19-31(20-18-30)38-24-23-37-22-21-36(10,11)25-29-15-13-12-14-16-29/h12-20H,21-28H2,1-11H3/q+1.

What are the key properties of benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 524.85 g/mol, XLogP of 8.90, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[2-[4-(2,4,4,6,6,8,8-heptamethylnonan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 134295314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).