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

C50H93NO7P+ — CID 165300515

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

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165300515) has the molecular formula C50H93NO7P+ and a molecular weight of 851.27 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165300515
• Molecular Formula: C50H93NO7P+
• Molecular Weight: 851.27 g/mol
• Exact Mass: 850.67
• IUPAC Name: 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]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)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H92NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,49H,6-7,9,11-13,15,17-18,21,24,27-48H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-
• InChIKey: UBLHJSBVTORJEW-QIEOLGCNSA-O
• XLogP: 14.50
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.27
LogP ≤ 5	14.50
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-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165300515) is 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]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-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]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)CCCCCCCCCCCCC.

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

The InChIKey is UBLHJSBVTORJEW-QIEOLGCNSA-O. The full InChI is InChI=1S/C50H92NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,49H,6-7,9,11-13,15,17-18,21,24,27-48H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,26-25-.

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

2-[hydroxy-[3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 851.27 g/mol, XLogP of 14.50, 44 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-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165300515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).