2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H91NO8P+ — CID 138309619

About 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138309619) has the molecular formula C49H91NO8P+ and a molecular weight of 853.24 g/mol. Its IUPAC name is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138309619
• Molecular Formula: C49H91NO8P+
• Molecular Weight: 853.24 g/mol
• Exact Mass: 852.65
• IUPAC Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21-24,47H,6-14,19-20,25-46H2,1-5H3/p+1/b17-15-,18-16-,23-21-,24-22-
• InChIKey: YXCQFZWWZUIFHW-MLLZQYMOSA-O
• XLogP: 13.86
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.24
LogP ≤ 5	13.86
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-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138309619) is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YXCQFZWWZUIFHW-MLLZQYMOSA-O. The full InChI is InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21-24,47H,6-14,19-20,25-46H2,1-5H3/p+1/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 853.24 g/mol, XLogP of 13.86, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138309619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).