2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H105NO7P+ — CID 138201854

About 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138201854) has the molecular formula C54H105NO7P+ and a molecular weight of 911.41 g/mol. Its IUPAC name is 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138201854
• Molecular Formula: C54H105NO7P+
• Molecular Weight: 911.41 g/mol
• Exact Mass: 910.76
• IUPAC Name: 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,30,53H,6-14,16,18-20,22,24-26,28-29,31-52H2,1-5H3/p+1/b17-15-,23-21-,30-27-
• InChIKey: LGZXQNYHAVIHJV-OCNVGBQJSA-O
• XLogP: 16.51
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.41
LogP ≤ 5	16.51
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138201854) is 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LGZXQNYHAVIHJV-OCNVGBQJSA-O. The full InChI is InChI=1S/C54H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-54(56)62-53(52-61-63(57,58)60-50-48-55(3,4)5)51-59-49-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,30,53H,6-14,16,18-20,22,24-26,28-29,31-52H2,1-5H3/p+1/b17-15-,23-21-,30-27-.

What are the key properties of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 911.41 g/mol, XLogP of 16.51, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138201854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).