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

C60H109NO7P+ — CID 165315464

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

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165315464) has the molecular formula C60H109NO7P+ and a molecular weight of 987.51 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165315464
• Molecular Formula: C60H109NO7P+
• Molecular Weight: 987.51 g/mol
• Exact Mass: 986.79
• IUPAC Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]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)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C60H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,30-31,59H,6-7,9,11-13,15,17-18,23-24,29,32-58H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,31-30-
• InChIKey: WIYPSYGQZFVQPT-PLPIDTFMSA-O
• XLogP: 17.95
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.51
LogP ≤ 5	17.95
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-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165315464) is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]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-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]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)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

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

The InChIKey is WIYPSYGQZFVQPT-PLPIDTFMSA-O. The full InChI is InChI=1S/C60H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,30-31,59H,6-7,9,11-13,15,17-18,23-24,29,32-58H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,31-30-.

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

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 987.51 g/mol, XLogP of 17.95, 52 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-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165315464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).