[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H96NO8P — CID 138135889

About [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138135889) has the molecular formula C56H96NO8P and a molecular weight of 942.36 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138135889
• Molecular Formula: C56H96NO8P
• Molecular Weight: 942.36 g/mol
• Exact Mass: 941.69
• IUPAC Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C56H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-27,30,32,54H,6-7,12-13,18-19,24-25,28-29,31,33-53H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,32-30-
• InChIKey: CKKPEFQTPSCQKL-LXQHCBHWSA-N
• XLogP: 15.06
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.36
LogP ≤ 5	15.06
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': '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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138135889) is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CKKPEFQTPSCQKL-LXQHCBHWSA-N. The full InChI is InChI=1S/C56H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-27,30,32,54H,6-7,12-13,18-19,24-25,28-29,31,33-53H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-26-,32-30-.

What are the key properties of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 942.36 g/mol, XLogP of 15.06, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138135889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).