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

C40H77NO7P+ — CID 138220219

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

2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138220219) has the molecular formula C40H77NO7P+ and a molecular weight of 715.03 g/mol. Its IUPAC name is 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138220219
• Molecular Formula: C40H77NO7P+
• Molecular Weight: 715.03 g/mol
• Exact Mass: 714.54
• IUPAC Name: 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C40H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-13-11-9-7-2/h14-15,17-18,20-21,39H,6-13,16,19,22-38H2,1-5H3/p+1/b15-14-,18-17-,21-20-
• InChIKey: NMEPONGKLFLBMF-SKFHMOIXSA-O
• XLogP: 11.05
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	11.05
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-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138220219) is 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is NMEPONGKLFLBMF-SKFHMOIXSA-O. The full InChI is InChI=1S/C40H76NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-13-11-9-7-2/h14-15,17-18,20-21,39H,6-13,16,19,22-38H2,1-5H3/p+1/b15-14-,18-17-,21-20-.

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

2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 715.03 g/mol, XLogP of 11.05, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-decanoyloxy-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138220219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).