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

C64H120NO8P — CID 164501036

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

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164501036) has the molecular formula C64H120NO8P and a molecular weight of 1062.64 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164501036
• Molecular Formula: C64H120NO8P
• Molecular Weight: 1062.64 g/mol
• Exact Mass: 1061.88
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C64H120NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65(3,4)5)73-64(67)57-55-53-51-49-47-45-43-41-38-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,38,41,62H,6-8,10,12-14,16,18-20,22,24-37,39-40,42-61H2,1-5H3/b11-9-,17-15-,23-21-,41-38-
• InChIKey: ZHLGPOPQFUDERG-RMZLPFDXSA-N
• XLogP: 19.08
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.64
LogP ≤ 5	19.08
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-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164501036) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)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-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZHLGPOPQFUDERG-RMZLPFDXSA-N. The full InChI is InChI=1S/C64H120NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65(3,4)5)73-64(67)57-55-53-51-49-47-45-43-41-38-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,38,41,62H,6-8,10,12-14,16,18-20,22,24-37,39-40,42-61H2,1-5H3/b11-9-,17-15-,23-21-,41-38-.

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

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1062.64 g/mol, XLogP of 19.08, 58 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-tetratriacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164501036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).