2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H103NO7P+ — CID 165326434

About 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165326434) has the molecular formula C54H103NO7P+ and a molecular weight of 909.39 g/mol. Its IUPAC name is 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165326434
• Molecular Formula: C54H103NO7P+
• Molecular Weight: 909.39 g/mol
• Exact Mass: 908.75
• IUPAC Name: 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-25,53H,6-8,10,12-14,16,18-20,22,26-52H2,1-5H3/p+1/b11-9-,17-15-,23-21-,25-24-
• InChIKey: YAURQMQGEKSTGT-DHLULAPUSA-O
• XLogP: 16.28
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.39
LogP ≤ 5	16.28
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-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165326434) is 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YAURQMQGEKSTGT-DHLULAPUSA-O. The full InChI is InChI=1S/C54H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-25,53H,6-8,10,12-14,16,18-20,22,26-52H2,1-5H3/p+1/b11-9-,17-15-,23-21-,25-24-.

What are the key properties of 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 909.39 g/mol, XLogP of 16.28, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(Z)-hexacos-15-enoxy]-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165326434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).