2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C64H115NO7P+ — CID 165181059

About 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165181059) has the molecular formula C64H115NO7P+ and a molecular weight of 1041.60 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165181059
• Molecular Formula: C64H115NO7P+
• Molecular Weight: 1041.60 g/mol
• Exact Mass: 1040.84
• IUPAC Name: 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C64H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-28,32,34,38,40,44,46,63H,6-7,9,11-13,15,17-19,21,23-24,29-31,33,35-37,39,41-43,45,47-62H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-25-,28-26-,34-32-,40-38-,46-44-
• InChIKey: ABINTBVPTXXVOD-GSPZOLAQSA-O
• XLogP: 19.29
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.60
LogP ≤ 5	19.29
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-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165181059) is 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ABINTBVPTXXVOD-GSPZOLAQSA-O. The full InChI is InChI=1S/C64H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-28,32,34,38,40,44,46,63H,6-7,9,11-13,15,17-19,21,23-24,29-31,33,35-37,39,41-43,45,47-62H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-25-,28-26-,34-32-,40-38-,46-44-.

What are the key properties of 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1041.60 g/mol, XLogP of 19.29, 55 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-[(Z)-octacos-17-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165181059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).