2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO9P+ — CID 138293782

About 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138293782) has the molecular formula C46H85NO9P+ and a molecular weight of 827.16 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138293782
• Molecular Formula: C46H85NO9P+
• Molecular Weight: 827.16 g/mol
• Exact Mass: 826.60
• IUPAC Name: 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/CC1OC1/C=C\C(O)C/C=C/CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-38-52-40-43(41-54-57(50,51)53-39-37-47(3,4)5)55-46(49)34-30-26-25-28-32-42(48)35-36-45-44(56-45)33-29-24-13-11-9-7-2/h17-18,24-25,28-29,35-36,42-45,48H,6-16,19-23,26-27,30-34,37-41H2,1-5H3/p+1/b18-17-,28-25+,29-24+,36-35-
• InChIKey: WZWWTZNFVRPTSM-GPGIEMNTSA-O
• XLogP: 11.12
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.16
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138293782) is 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CC1OC1/C=C\C(O)C/C=C/CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WZWWTZNFVRPTSM-GPGIEMNTSA-O. The full InChI is InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-38-52-40-43(41-54-57(50,51)53-39-37-47(3,4)5)55-46(49)34-30-26-25-28-32-42(48)35-36-45-44(56-45)33-29-24-13-11-9-7-2/h17-18,24-25,28-29,35-36,42-45,48H,6-16,19-23,26-27,30-34,37-41H2,1-5H3/p+1/b18-17-,28-25+,29-24+,36-35-.

What are the key properties of 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 827.16 g/mol, XLogP of 11.12, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-[(Z)-octadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138293782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).