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

C39H67NO7P+ — CID 165316287

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

2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165316287) has the molecular formula C39H67NO7P+ and a molecular weight of 692.94 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-propanoyloxypropoxy]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-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165316287
• Molecular Formula: C39H67NO7P+
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.46
• IUPAC Name: 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-propanoyloxypropoxy]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)CC
• InChI: InChI=1S/C39H66NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-44-36-38(47-39(41)7-2)37-46-48(42,43)45-35-33-40(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,26-27,38H,6-7,10,13,16,19,22,25,28-37H2,1-5H3/p+1/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-
• InChIKey: WMLVFKHEEXPRQX-IBJYJKJLSA-O
• XLogP: 9.76
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	9.76
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-propanoyloxypropoxy]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-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165316287) is 2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-propanoyloxypropoxy]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-propanoyloxypropoxy]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-propanoyloxypropoxy]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)CC.

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-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WMLVFKHEEXPRQX-IBJYJKJLSA-O. The full InChI is InChI=1S/C39H66NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-44-36-38(47-39(41)7-2)37-46-48(42,43)45-35-33-40(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,26-27,38H,6-7,10,13,16,19,22,25,28-37H2,1-5H3/p+1/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-.

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-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 692.94 g/mol, XLogP of 9.76, 31 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-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165316287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).