2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H89NO7P+ — CID 138216766

About 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138216766) has the molecular formula C51H89NO7P+ and a molecular weight of 859.25 g/mol. Its IUPAC name is 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138216766
• Molecular Formula: C51H89NO7P+
• Molecular Weight: 859.25 g/mol
• Exact Mass: 858.64
• IUPAC Name: 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C51H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,31,33,37,39,50H,6-7,9,11-13,15,18,21,24,28-30,32,34-36,38,40-49H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,33-31-,39-37-
• InChIKey: NBHXRSSUULPNEH-DZNNWCMCSA-O
• XLogP: 14.22
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.25
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138216766) is 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NBHXRSSUULPNEH-DZNNWCMCSA-O. The full InChI is InChI=1S/C51H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,31,33,37,39,50H,6-7,9,11-13,15,18,21,24,28-30,32,34-36,38,40-49H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,33-31-,39-37-.

What are the key properties of 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 859.25 g/mol, XLogP of 14.22, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138216766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).