2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H81NO8P+ — CID 134722241

About 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134722241) has the molecular formula C44H81NO8P+ and a molecular weight of 783.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134722241
• Molecular Formula: C44H81NO8P+
• Molecular Weight: 783.10 g/mol
• Exact Mass: 782.57
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,31,33,42H,6-7,9,11-13,15,17-19,21,23-30,32,34-41H2,1-5H3/p+1/b10-8+,16-14+,22-20+,33-31+/t42-/m1/s1
• InChIKey: BSUVQQXCALZBSK-SMMQBPLMSA-O
• XLogP: 11.91
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.10
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134722241) is 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BSUVQQXCALZBSK-SMMQBPLMSA-O. The full InChI is InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,31,33,42H,6-7,9,11-13,15,17-19,21,23-30,32,34-41H2,1-5H3/p+1/b10-8+,16-14+,22-20+,33-31+/t42-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 783.10 g/mol, XLogP of 11.91, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-2-[(E)-octadec-4-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134722241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).