[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H104NO7P — CID 165226979

About [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165226979) has the molecular formula C56H104NO7P and a molecular weight of 934.42 g/mol. Its IUPAC name is [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165226979
• Molecular Formula: C56H104NO7P
• Molecular Weight: 934.42 g/mol
• Exact Mass: 933.76
• IUPAC Name: [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-56(58)64-55(54-63-65(59,60)62-52-50-57(3,4)5)53-61-51-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h15,17-18,20-21,23-24,26,29-30,55H,6-14,16,19,22,25,27-28,31-54H2,1-5H3/b17-15-,20-18-,23-21-,26-24-,30-29-
• InChIKey: ICKPBEBORJZXTD-NGJNTXTQSA-N
• XLogP: 16.21
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.42
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165226979) is [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ICKPBEBORJZXTD-NGJNTXTQSA-N. The full InChI is InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-56(58)64-55(54-63-65(59,60)62-52-50-57(3,4)5)53-61-51-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h15,17-18,20-21,23-24,26,29-30,55H,6-14,16,19,22,25,27-28,31-54H2,1-5H3/b17-15-,20-18-,23-21-,26-24-,30-29-.

What are the key properties of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 934.42 g/mol, XLogP of 16.21, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165226979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).