2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H97NO8P+ — CID 134760728

About 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134760728) has the molecular formula C54H97NO8P+ and a molecular weight of 919.34 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134760728
• Molecular Formula: C54H97NO8P+
• Molecular Weight: 919.34 g/mol
• Exact Mass: 918.69
• IUPAC Name: 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21-24,27,29,32,34,38,40,52H,6-14,16,18-20,25-26,28,30-31,33,35-37,39,41-51H2,1-5H3/p+1/b17-15+,23-21+,24-22+,29-27+,34-32+,40-38+/t52-/m1/s1
• InChIKey: QGLLCYFZPMTDDZ-BBJOPARISA-O
• XLogP: 15.36
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.34
LogP ≤ 5	15.36
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-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134760728) is 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QGLLCYFZPMTDDZ-BBJOPARISA-O. The full InChI is InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21-24,27,29,32,34,38,40,52H,6-14,16,18-20,25-26,28,30-31,33,35-37,39,41-51H2,1-5H3/p+1/b17-15+,23-21+,24-22+,29-27+,34-32+,40-38+/t52-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 919.34 g/mol, XLogP of 15.36, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).