[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H84NO8P — CID 138172457

About [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138172457) has the molecular formula C46H84NO8P and a molecular weight of 810.15 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138172457
• Molecular Formula: C46H84NO8P
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.59
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,44H,6-7,9,11-13,15,17-19,22,25-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
• InChIKey: HUAVKOMRGUBYMK-LTFXTMEVSA-N
• XLogP: 12.06
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	12.06
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 [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138172457) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HUAVKOMRGUBYMK-LTFXTMEVSA-N. The full InChI is InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,44H,6-7,9,11-13,15,17-19,22,25-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-.

What are the key properties of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.15 g/mol, XLogP of 12.06, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138172457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).