2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H89NO9P+ — CID 156993587

About 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993587) has the molecular formula C50H89NO9P+ and a molecular weight of 879.23 g/mol. Its IUPAC name is 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993587
• Molecular Formula: C50H89NO9P+
• Molecular Weight: 879.23 g/mol
• Exact Mass: 878.63
• IUPAC Name: 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H88NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-40-47(52)39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h15,17,20-21,26,28,32,34,36,39,48H,6-14,16,18-19,22-25,27,29-31,33,35,37-38,40-46H2,1-5H3/p+1/b17-15-,21-20-,28-26-,34-32-,39-36+/t48-/m1/s1
• InChIKey: WUGJDMIKQJFVGH-OMNVJCNWSA-O
• XLogP: 13.20
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.23
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993587) is 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WUGJDMIKQJFVGH-OMNVJCNWSA-O. The full InChI is InChI=1S/C50H88NO9P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-40-47(52)39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h15,17,20-21,26,28,32,34,36,39,48H,6-14,16,18-19,22-25,27,29-31,33,35,37-38,40-46H2,1-5H3/p+1/b17-15-,21-20-,28-26-,34-32-,39-36+/t48-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 879.23 g/mol, XLogP of 13.20, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).