2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H89NO7P+ — CID 53480814

About 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 53480814) has the molecular formula C46H89NO7P+ and a molecular weight of 799.19 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 53480814
• Molecular Formula: C46H89NO7P+
• Molecular Weight: 799.19 g/mol
• Exact Mass: 798.64
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,38,41,45H,6-19,24-37,39-40,42-44H2,1-5H3/p+1/b22-20-,23-21-,41-38-/t45-/m1/s1
• InChIKey: VXNFJZDUQIFCMO-WCXGAVHKSA-O
• XLogP: 13.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.19
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 53480814) is 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VXNFJZDUQIFCMO-WCXGAVHKSA-O. The full InChI is InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,38,41,45H,6-19,24-37,39-40,42-44H2,1-5H3/p+1/b22-20-,23-21-,41-38-/t45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 799.19 g/mol, XLogP of 13.73, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 53480814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).