2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C55H99NO7P+ — CID 165242352

About 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165242352) has the molecular formula C55H99NO7P+ and a molecular weight of 917.37 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165242352
• Molecular Formula: C55H99NO7P+
• Molecular Weight: 917.37 g/mol
• Exact Mass: 916.72
• IUPAC Name: 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]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)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C55H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-26,28-29,34,54H,6-7,9,11-13,15,18,21,24,27,30-33,35-53H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,29-28-,34-23-
• InChIKey: KKZUBXKHRYUZKV-RPBDEFIBSA-O
• XLogP: 16.00
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.37
LogP ≤ 5	16.00
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)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165242352) is 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]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)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KKZUBXKHRYUZKV-RPBDEFIBSA-O. The full InChI is InChI=1S/C55H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-50-60-52-54(53-62-64(58,59)61-51-49-56(3,4)5)63-55(57)48-46-44-42-40-38-36-34-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-26,28-29,34,54H,6-7,9,11-13,15,18,21,24,27,30-33,35-53H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,29-28-,34-23-.

What are the key properties of 2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 917.37 g/mol, XLogP of 16.00, 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)-nonadeca-9,12-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).