2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H99NO8P+ — CID 134756933

About 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134756933) has the molecular formula C54H99NO8P+ and a molecular weight of 921.36 g/mol. Its IUPAC name is 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134756933
• Molecular Formula: C54H99NO8P+
• Molecular Weight: 921.36 g/mol
• Exact Mass: 920.71
• IUPAC Name: 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C54H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,31-33,35,38-41,52H,6-20,22,24-30,34,36-37,42-51H2,1-5H3/p+1/b23-21+,32-31+,35-33+,40-38+,41-39+/t52-/m0/s1
• InChIKey: OYLUNERNXQDMOF-QTHDKXAESA-O
• XLogP: 15.59
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.36
LogP ≤ 5	15.59
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-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134756933) is 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OYLUNERNXQDMOF-QTHDKXAESA-O. The full InChI is InChI=1S/C54H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,31-33,35,38-41,52H,6-20,22,24-30,34,36-37,42-51H2,1-5H3/p+1/b23-21+,32-31+,35-33+,40-38+,41-39+/t52-/m0/s1.

What are the key properties of 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 921.36 g/mol, XLogP of 15.59, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134756933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).