benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium

C27H41ClNO2+ — CID 87594300

About benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium

benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 87594300) has the molecular formula C27H41ClNO2+ and a molecular weight of 447.08 g/mol. Its IUPAC name is benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 87594300
• Molecular Formula: C27H41ClNO2+
• Molecular Weight: 447.08 g/mol
• Exact Mass: 446.28
• IUPAC Name: benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: CC(C)(C)CC(C)(CCl)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C27H41ClNO2/c1-26(2,3)21-27(4,22-28)24-12-14-25(15-13-24)31-19-18-30-17-16-29(5,6)20-23-10-8-7-9-11-23/h7-15H,16-22H2,1-6H3/q+1
• InChIKey: BGOBUCSQJZXYPY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.08
LogP ≤ 5	6.29
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium (CID 87594300) is benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium is CC(C)(C)CC(C)(CCl)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.

What is the InChIKey of benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is BGOBUCSQJZXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClNO2/c1-26(2,3)21-27(4,22-28)24-12-14-25(15-13-24)31-19-18-30-17-16-29(5,6)20-23-10-8-7-9-11-23/h7-15H,16-22H2,1-6H3/q+1.

What are the key properties of benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium?

benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 447.08 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[2-[4-(1-chloro-2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 87594300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).