2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H95NO7P+ — CID 165205395

About 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165205395) has the molecular formula C48H95NO7P+ and a molecular weight of 829.26 g/mol. Its IUPAC name is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165205395
• Molecular Formula: C48H95NO7P+
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.68
• IUPAC Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/p+1/b16-14-,22-20-
• InChIKey: DUDUFKOJEJHAJN-DYMXKLMASA-O
• XLogP: 14.39
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	14.39
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-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165205395) is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is DUDUFKOJEJHAJN-DYMXKLMASA-O. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/p+1/b16-14-,22-20-.

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

2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.26 g/mol, XLogP of 14.39, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165205395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).