2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H105NO7P+ — CID 165319337

About 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165319337) has the molecular formula C56H105NO7P+ and a molecular weight of 935.43 g/mol. Its IUPAC name is 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165319337
• Molecular Formula: C56H105NO7P+
• Molecular Weight: 935.43 g/mol
• Exact Mass: 934.76
• IUPAC Name: 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,31,33,37,39,55H,6-8,10,12-14,16,18-20,22,24-30,32,34-36,38,40-54H2,1-5H3/p+1/b11-9-,17-15-,23-21-,33-31-,39-37-
• InChIKey: WYPBRQCDUCVDGN-LWSCOCHISA-O
• XLogP: 16.84
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.43
LogP ≤ 5	16.84
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165319337) is 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WYPBRQCDUCVDGN-LWSCOCHISA-O. The full InChI is InChI=1S/C56H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,31,33,37,39,55H,6-8,10,12-14,16,18-20,22,24-30,32,34-36,38,40-54H2,1-5H3/p+1/b11-9-,17-15-,23-21-,33-31-,39-37-.

What are the key properties of 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 935.43 g/mol, XLogP of 16.84, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hexacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165319337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).