2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C51H99NO7P+ — CID 165204397

About 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165204397) has the molecular formula C51H99NO7P+ and a molecular weight of 869.33 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165204397
• Molecular Formula: C51H99NO7P+
• Molecular Weight: 869.33 g/mol
• Exact Mass: 868.72
• IUPAC Name: 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C51H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,50H,6-8,10,12-14,16,18-20,22-29,31-49H2,1-5H3/p+1/b11-9-,17-15-,30-21-
• InChIKey: DQGACUHTPJJGBZ-PMUFNIHNSA-O
• XLogP: 15.34
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.33
LogP ≤ 5	15.34
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165204397) is 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DQGACUHTPJJGBZ-PMUFNIHNSA-O. The full InChI is InChI=1S/C51H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,50H,6-8,10,12-14,16,18-20,22-29,31-49H2,1-5H3/p+1/b11-9-,17-15-,30-21-.

What are the key properties of 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 869.33 g/mol, XLogP of 15.34, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentacosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165204397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).