2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C66H123NO8P+ — CID 164506540

About 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506540) has the molecular formula C66H123NO8P+ and a molecular weight of 1089.68 g/mol. Its IUPAC name is 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506540
• Molecular Formula: C66H123NO8P+
• Molecular Weight: 1089.68 g/mol
• Exact Mass: 1088.90
• IUPAC Name: 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C66H122NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-66(69)75-64(63-74-76(70,71)73-61-60-67(3,4)5)62-72-65(68)58-56-54-52-50-48-46-44-42-40-38-36-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,64H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-63H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,32-31-
• InChIKey: ZSDOTZFQVJFFDM-FUMHXMHSSA-O
• XLogP: 20.27
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.68
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	1
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-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164506540) is 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZSDOTZFQVJFFDM-FUMHXMHSSA-O. The full InChI is InChI=1S/C66H122NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-66(69)75-64(63-74-76(70,71)73-61-60-67(3,4)5)62-72-65(68)58-56-54-52-50-48-46-44-42-40-38-36-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,64H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-63H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,32-31-.

What are the key properties of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1089.68 g/mol, XLogP of 20.27, 59 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).