2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H91NO8P+ — CID 138304489

About 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138304489) has the molecular formula C54H91NO8P+ and a molecular weight of 913.29 g/mol. Its IUPAC name is 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138304489
• Molecular Formula: C54H91NO8P+
• Molecular Weight: 913.29 g/mol
• Exact Mass: 912.65
• IUPAC Name: 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C54H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,33,35,39,41,52H,6-7,12-13,18-19,24,27-32,34,36-38,40,42-51H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,35-33-,41-39-
• InChIKey: YGVKUBSRRWYQMW-AEQBKAKNSA-O
• XLogP: 14.69
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.29
LogP ≤ 5	14.69
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-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138304489) is 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/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-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YGVKUBSRRWYQMW-AEQBKAKNSA-O. The full InChI is InChI=1S/C54H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,33,35,39,41,52H,6-7,12-13,18-19,24,27-32,34,36-38,40,42-51H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,35-33-,41-39-.

What are the key properties of 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 913.29 g/mol, XLogP of 14.69, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138304489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).