[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H112NO7P — CID 165298306

About [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165298306) has the molecular formula C62H112NO7P and a molecular weight of 1014.55 g/mol. Its IUPAC name is [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165298306
• Molecular Formula: C62H112NO7P
• Molecular Weight: 1014.55 g/mol
• Exact Mass: 1013.82
• IUPAC Name: [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C62H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,32-33,61H,6-7,9,11-13,15,17-18,23-24,29-31,34-60H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-32-
• InChIKey: SYTBGRCGIONOBN-PPYJHUBQSA-N
• XLogP: 18.10
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.55
LogP ≤ 5	18.10
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-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165298306) is [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SYTBGRCGIONOBN-PPYJHUBQSA-N. The full InChI is InChI=1S/C62H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,32-33,61H,6-7,9,11-13,15,17-18,23-24,29-31,34-60H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-32-.

What are the key properties of [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1014.55 g/mol, XLogP of 18.10, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165298306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).