2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H93NO9P+ — CID 156995333

About 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995333) has the molecular formula C50H93NO9P+ and a molecular weight of 883.27 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156995333
• Molecular Formula: C50H93NO9P+
• Molecular Weight: 883.27 g/mol
• Exact Mass: 882.66
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H92NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-30-32-36-40-47(52)39-35-31-28-13-11-9-7-2/h9,11,17-18,28,31,35,39,47-48,52H,6-8,10,12-16,19-27,29-30,32-34,36-38,40-46H2,1-5H3/p+1/b11-9+,18-17-,31-28+,39-35+/t47?,48-/m1/s1
• InChIKey: HKUCVMFCDIIPOU-DLYTWPPJSA-O
• XLogP: 13.22
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.27
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156995333) is 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HKUCVMFCDIIPOU-DLYTWPPJSA-O. The full InChI is InChI=1S/C50H92NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-30-32-36-40-47(52)39-35-31-28-13-11-9-7-2/h9,11,17-18,28,31,35,39,47-48,52H,6-8,10,12-16,19-27,29-30,32-34,36-38,40-46H2,1-5H3/p+1/b11-9+,18-17-,31-28+,39-35+/t47?,48-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 883.27 g/mol, XLogP of 13.22, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).