2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO8P+ — CID 134728701

About 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134728701) has the molecular formula C46H85NO8P+ and a molecular weight of 811.16 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134728701
• Molecular Formula: C46H85NO8P+
• Molecular Weight: 811.16 g/mol
• Exact Mass: 810.60
• IUPAC Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/p+1/b18-16-,23-22-,29-27-,35-33-
• InChIKey: FALSXTSFRXGEBP-KKHNUOCRSA-O
• XLogP: 12.69
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	12.69
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-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134728701) is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FALSXTSFRXGEBP-KKHNUOCRSA-O. The full InChI is InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,22-23,27,29,33,35,44H,6-15,17,19-21,24-26,28,30-32,34,36-43H2,1-5H3/p+1/b18-16-,23-22-,29-27-,35-33-.

What are the key properties of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 811.16 g/mol, XLogP of 12.69, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134728701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).