2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C51H99NO8P+ — CID 134726068

About 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134726068) has the molecular formula C51H99NO8P+ and a molecular weight of 885.33 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134726068
• Molecular Formula: C51H99NO8P+
• Molecular Weight: 885.33 g/mol
• Exact Mass: 884.71
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C51H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h21,29,34,36,49H,6-20,22-28,30-33,35,37-48H2,1-5H3/p+1/b29-21+,36-34+/t49-/m1/s1
• InChIKey: DBOGSRCYFRVFKU-XAIGHFSHSA-O
• XLogP: 15.09
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.33
LogP ≤ 5	15.09
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)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134726068) is 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DBOGSRCYFRVFKU-XAIGHFSHSA-O. The full InChI is InChI=1S/C51H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3,4)5)60-51(54)44-42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h21,29,34,36,49H,6-20,22-28,30-33,35,37-48H2,1-5H3/p+1/b29-21+,36-34+/t49-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 885.33 g/mol, XLogP of 15.09, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).