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

C54H100NO7P — CID 165223202

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

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165223202) has the molecular formula C54H100NO7P and a molecular weight of 906.37 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165223202
• Molecular Formula: C54H100NO7P
• Molecular Weight: 906.37 g/mol
• Exact Mass: 905.72
• IUPAC Name: [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C54H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26,29,31,53H,6-8,10,12-14,16,18-20,22,25,27-28,30,32-52H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,31-29-
• InChIKey: HNLPUFBDBFRIIS-UDXQEQQDSA-N
• XLogP: 15.43
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.37
LogP ≤ 5	15.43
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 [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165223202) is [2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

The InChIKey is HNLPUFBDBFRIIS-UDXQEQQDSA-N. The full InChI is InChI=1S/C54H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26,29,31,53H,6-8,10,12-14,16,18-20,22,25,27-28,30,32-52H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,31-29-.

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

[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 906.37 g/mol, XLogP of 15.43, 48 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(Z)-tetracos-13-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165223202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).