2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H77NO7P+ — CID 138201642

About 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138201642) has the molecular formula C41H77NO7P+ and a molecular weight of 727.04 g/mol. Its IUPAC name is 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138201642
• Molecular Formula: C41H77NO7P+
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.54
• IUPAC Name: 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C41H76NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,40H,6-7,9,11-13,15,17,20,23-39H2,1-5H3/p+1/b10-8-,16-14-,19-18-,22-21-
• InChIKey: LGGPYTNZOVWUGB-DNAJUZPHSA-O
• XLogP: 11.21
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	11.21
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,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138201642) is 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC.

What is the InChIKey of 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LGGPYTNZOVWUGB-DNAJUZPHSA-O. The full InChI is InChI=1S/C41H76NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42(3,4)5)49-41(43)34-32-30-28-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,40H,6-7,9,11-13,15,17,20,23-39H2,1-5H3/p+1/b10-8-,16-14-,19-18-,22-21-.

What are the key properties of 2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 727.04 g/mol, XLogP of 11.21, 36 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,19Z)-docosa-10,13,16,19-tetraenoxy]-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138201642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).