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

C50H89NO7P+ — CID 164503736

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

2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503736) has the molecular formula C50H89NO7P+ and a molecular weight of 847.24 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164503736
• Molecular Formula: C50H89NO7P+
• Molecular Weight: 847.24 g/mol
• Exact Mass: 846.64
• IUPAC Name: 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]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\CCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H88NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,32-33,49H,6-7,9,11-13,15,17-19,22,25,28,31,34-48H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,33-32-
• InChIKey: ZMQLLTKZNYACNP-MSTLYMIMSA-O
• XLogP: 14.05
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.24
LogP ≤ 5	14.05
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-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164503736) is 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]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\CCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZMQLLTKZNYACNP-MSTLYMIMSA-O. The full InChI is InChI=1S/C50H88NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,32-33,49H,6-7,9,11-13,15,17-19,22,25,28,31,34-48H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,33-32-.

What are the key properties of 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 847.24 g/mol, XLogP of 14.05, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxy-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).