2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate

C71H139NO8 — CID 164509818

About 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164509818) has the molecular formula C71H139NO8 and a molecular weight of 1134.89 g/mol. Its IUPAC name is 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164509818
• Molecular Formula: C71H139NO8
• Molecular Weight: 1134.89 g/mol
• Exact Mass: 1134.05
• IUPAC Name: 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C71H139NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-69(74)80-67(66-79-71(70(75)76)77-64-63-72(3,4)5)65-78-68(73)61-59-57-55-53-51-49-47-45-43-27-25-23-21-19-17-15-13-11-9-7-2/h67,71H,6-66H2,1-5H3
• InChIKey: ZYNRMKHMYSWAFT-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 68
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.89
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164509818) is 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZYNRMKHMYSWAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H139NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-69(74)80-67(66-79-71(70(75)76)77-64-63-72(3,4)5)65-78-68(73)61-59-57-55-53-51-49-47-45-43-27-25-23-21-19-17-15-13-11-9-7-2/h67,71H,6-66H2,1-5H3.

What are the key properties of 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1134.89 g/mol, XLogP of 20.53, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164509818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).