2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H85NO7P+ — CID 52923785

About 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 52923785) has the molecular formula C44H85NO7P+ and a molecular weight of 771.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52923785
• Molecular Formula: C44H85NO7P+
• Molecular Weight: 771.14 g/mol
• Exact Mass: 770.61
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,43H,6-14,16,18-20,22,24-26,28,30-42H2,1-5H3/p+1/b17-15-,23-21-,29-27-/t43-/m1/s1
• InChIKey: MDZVCBQVXWZBOL-QEGPCSBISA-O
• XLogP: 12.61
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.14
LogP ≤ 5	12.61
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-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 52923785) is 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MDZVCBQVXWZBOL-QEGPCSBISA-O. The full InChI is InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,43H,6-14,16,18-20,22,24-26,28,30-42H2,1-5H3/p+1/b17-15-,23-21-,29-27-/t43-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 771.14 g/mol, XLogP of 12.61, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52923785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).