2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H103NO7P+ — CID 138129738

About 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138129738) has the molecular formula C54H103NO7P+ and a molecular weight of 909.39 g/mol. Its IUPAC name is 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138129738
• Molecular Formula: C54H103NO7P+
• Molecular Weight: 909.39 g/mol
• Exact Mass: 908.75
• IUPAC Name: 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,32,34,53H,6-8,10,12-14,16,18-20,22,24-31,33,35-52H2,1-5H3/p+1/b11-9-,17-15-,23-21-,34-32-
• InChIKey: BRLVRWRMMNXMHL-CMXGIODNSA-O
• XLogP: 16.28
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.39
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138129738) is 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BRLVRWRMMNXMHL-CMXGIODNSA-O. The full InChI is InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,32,34,53H,6-8,10,12-14,16,18-20,22,24-31,33,35-52H2,1-5H3/p+1/b11-9-,17-15-,23-21-,34-32-.

What are the key properties of 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 909.39 g/mol, XLogP of 16.28, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hexacosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138129738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).