2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C68H109NO8P+ — CID 164510439

About 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164510439) has the molecular formula C68H109NO8P+ and a molecular weight of 1099.59 g/mol. Its IUPAC name is 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164510439
• Molecular Formula: C68H109NO8P+
• Molecular Weight: 1099.59 g/mol
• Exact Mass: 1098.79
• IUPAC Name: 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C68H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69(3,4)5)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-33,35-38,41-44,48,50,66H,6-7,12-13,18-19,24-25,30-31,34,39-40,45-47,49,51-65H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,33-32-,37-35-,38-36-,43-41-,44-42-,50-48-
• InChIKey: ZZQSKLPVIHRVKH-VEZXNSCASA-O
• XLogP: 19.03
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.59
LogP ≤ 5	19.03
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-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164510439) is 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/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 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZZQSKLPVIHRVKH-VEZXNSCASA-O. The full InChI is InChI=1S/C68H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69(3,4)5)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-33,35-38,41-44,48,50,66H,6-7,12-13,18-19,24-25,30-31,34,39-40,45-47,49,51-65H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,33-32-,37-35-,38-36-,43-41-,44-42-,50-48-.

What are the key properties of 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1099.59 g/mol, XLogP of 19.03, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-11,14,17,20,23,26,29-heptaenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164510439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).