2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H77NO7P+ — CID 138208850

About 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138208850) has the molecular formula C46H77NO7P+ and a molecular weight of 787.10 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138208850
• Molecular Formula: C46H77NO7P+
• Molecular Weight: 787.10 g/mol
• Exact Mass: 786.54
• IUPAC Name: 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,35,37,45H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-44H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-21-,26-24-,31-29-,37-35-
• InChIKey: MCQVYFFVGGMBSF-WCRBTNNUSA-O
• XLogP: 12.04
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.10
LogP ≤ 5	12.04
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-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138208850) is 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MCQVYFFVGGMBSF-WCRBTNNUSA-O. The full InChI is InChI=1S/C46H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,35,37,45H,6-7,12-13,18-19,23,27-28,30,32-34,36,38-44H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-21-,26-24-,31-29-,37-35-.

What are the key properties of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 787.10 g/mol, XLogP of 12.04, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138208850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).