2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H97NO8P+ — CID 134737938

About 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134737938) has the molecular formula C54H97NO8P+ and a molecular weight of 919.34 g/mol. Its IUPAC name is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134737938
• Molecular Formula: C54H97NO8P+
• Molecular Weight: 919.34 g/mol
• Exact Mass: 918.69
• IUPAC Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h11,13,17,19,23,30-31,33-34,36,39,41,52H,6-10,12,14-16,18,20-22,24-29,32,35,37-38,40,42-51H2,1-5H3/p+1/b13-11+,19-17+,30-23+,33-31+,36-34+,41-39+/t52-/m1/s1
• InChIKey: IGSKZEWSAJAFEE-PVGNFKBQSA-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-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134737938) is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is IGSKZEWSAJAFEE-PVGNFKBQSA-O. The full InChI is InChI=1S/C54H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h11,13,17,19,23,30-31,33-34,36,39,41,52H,6-10,12,14-16,18,20-22,24-29,32,35,37-38,40,42-51H2,1-5H3/p+1/b13-11+,19-17+,30-23+,33-31+,36-34+,41-39+/t52-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-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-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).