2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C74H137NO8 — CID 164506313

About 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164506313) has the molecular formula C74H137NO8 and a molecular weight of 1168.91 g/mol. Its IUPAC name is 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164506313
• Molecular Formula: C74H137NO8
• Molecular Weight: 1168.91 g/mol
• Exact Mass: 1168.03
• IUPAC Name: 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C74H137NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-46-44-42-40-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,70,74H,6-17,22-23,28-69H2,1-5H3/b20-18-,21-19-,26-24-,27-25-
• InChIKey: ZRRXSRLXGSQBSU-LKONLTQMSA-N
• XLogP: 20.81
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 67
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.91
LogP ≤ 5	20.81
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164506313) is 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZRRXSRLXGSQBSU-LKONLTQMSA-N. The full InChI is InChI=1S/C74H137NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-46-44-42-40-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,70,74H,6-17,22-23,28-69H2,1-5H3/b20-18-,21-19-,26-24-,27-25-.

What are the key properties of 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1168.91 g/mol, XLogP of 20.81, 67 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(25Z,28Z)-hexatriaconta-25,28-dienoyl]oxy-3-[(17Z,20Z)-octacosa-17,20-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164506313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).