2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C51H95NO7P+ — CID 165237574

About 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165237574) has the molecular formula C51H95NO7P+ and a molecular weight of 865.29 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165237574
• Molecular Formula: C51H95NO7P+
• Molecular Weight: 865.29 g/mol
• Exact Mass: 864.68
• IUPAC Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C51H94NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,50H,6-7,9,11-13,15,17-19,22,25,28-49H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-
• InChIKey: JSAAEYGXYDHMOV-PBYREVRASA-O
• XLogP: 14.89
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.29
LogP ≤ 5	14.89
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-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165237574) is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JSAAEYGXYDHMOV-PBYREVRASA-O. The full InChI is InChI=1S/C51H94NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,50H,6-7,9,11-13,15,17-19,22,25,28-49H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-.

What are the key properties of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.29 g/mol, XLogP of 14.89, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165237574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).