2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H101NO7P+ — CID 165255195

About 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165255195) has the molecular formula C52H101NO7P+ and a molecular weight of 883.35 g/mol. Its IUPAC name is 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165255195
• Molecular Formula: C52H101NO7P+
• Molecular Weight: 883.35 g/mol
• Exact Mass: 882.73
• IUPAC Name: 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-19-17-15-13-11-9-7-2/h11,13,17,19,22-23,51H,6-10,12,14-16,18,20-21,24-50H2,1-5H3/p+1/b13-11-,19-17-,23-22-
• InChIKey: MKATURRWIJQMHD-HQCYBMNRSA-O
• XLogP: 15.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.35
LogP ≤ 5	15.73
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-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165255195) is 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MKATURRWIJQMHD-HQCYBMNRSA-O. The full InChI is InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-19-17-15-13-11-9-7-2/h11,13,17,19,22-23,51H,6-10,12,14-16,18,20-21,24-50H2,1-5H3/p+1/b13-11-,19-17-,23-22-.

What are the key properties of 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 883.35 g/mol, XLogP of 15.73, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(Z)-octacos-17-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).