2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C36H69NO8P+ — CID 138272417

About 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138272417) has the molecular formula C36H69NO8P+ and a molecular weight of 674.92 g/mol. Its IUPAC name is 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138272417
• Molecular Formula: C36H69NO8P+
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.48
• IUPAC Name: 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C36H68NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-36(39)45-34(32-42-35(38)28-26-9-7-2)33-44-46(40,41)43-31-30-37(3,4)5/h12-13,15-16,34H,6-11,14,17-33H2,1-5H3/p+1/b13-12-,16-15-
• InChIKey: ULJOGBUYECGSRI-QGLGPCELSA-O
• XLogP: 9.24
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138272417) is 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

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

The InChIKey is ULJOGBUYECGSRI-QGLGPCELSA-O. The full InChI is InChI=1S/C36H68NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-36(39)45-34(32-42-35(38)28-26-9-7-2)33-44-46(40,41)43-31-30-37(3,4)5/h12-13,15-16,34H,6-11,14,17-33H2,1-5H3/p+1/b13-12-,16-15-.

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

2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 674.92 g/mol, XLogP of 9.24, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hexanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138272417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).