2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C53H101NO8P+ — CID 134745630

About 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134745630) has the molecular formula C53H101NO8P+ and a molecular weight of 911.36 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134745630
• Molecular Formula: C53H101NO8P+
• Molecular Weight: 911.36 g/mol
• Exact Mass: 910.73
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3,4)5)49-59-52(55)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h21,23,31,33,37,39,51H,6-20,22,24-30,32,34-36,38,40-50H2,1-5H3/p+1/b23-21+,33-31+,39-37+/t51-/m1/s1
• InChIKey: KYXDVTXMWGZDTC-QYOJHBFPSA-O
• XLogP: 15.64
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.36
LogP ≤ 5	15.64
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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134745630) is 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KYXDVTXMWGZDTC-QYOJHBFPSA-O. The full InChI is InChI=1S/C53H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3,4)5)49-59-52(55)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h21,23,31,33,37,39,51H,6-20,22,24-30,32,34-36,38,40-50H2,1-5H3/p+1/b23-21+,33-31+,39-37+/t51-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 911.36 g/mol, XLogP of 15.64, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134745630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).