2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO8P+ — CID 126650024

About 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 126650024) has the molecular formula C48H85NO8P+ and a molecular weight of 835.18 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 126650024
• Molecular Formula: C48H85NO8P+
• Molecular Weight: 835.18 g/mol
• Exact Mass: 834.60
• IUPAC Name: 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)C(OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(52)56-46(44-50)48(57-58(53,54)55-43-42-49(3,4)5)45(51)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46,48,50H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-,48?/m0/s1
• InChIKey: DEAVHVCQFQHQJK-SHMIYDDLSA-O
• XLogP: 12.41
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.18
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	2
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-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 126650024) is 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)C(OP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DEAVHVCQFQHQJK-SHMIYDDLSA-O. The full InChI is InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(52)56-46(44-50)48(57-58(53,54)55-43-42-49(3,4)5)45(51)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46,48,50H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-,48?/m0/s1.

What are the key properties of 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 835.18 g/mol, XLogP of 12.41, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 126650024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).