2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H69NO8P+ — CID 138285743

About 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138285743) has the molecular formula C40H69NO8P+ and a molecular weight of 722.97 g/mol. Its IUPAC name is 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138285743
• Molecular Formula: C40H69NO8P+
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.48
• IUPAC Name: 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,27,29,38H,6-7,9,11-13,16,19,22,25-26,28,30-37H2,1-5H3/p+1/b10-8-,15-14-,18-17-,21-20-,24-23-,29-27-
• InChIKey: WAPYNWWTRAXZTC-FWXCUEABSA-O
• XLogP: 9.90
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	9.90
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-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138285743) is 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WAPYNWWTRAXZTC-FWXCUEABSA-O. The full InChI is InChI=1S/C40H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,27,29,38H,6-7,9,11-13,16,19,22,25-26,28,30-37H2,1-5H3/p+1/b10-8-,15-14-,18-17-,21-20-,24-23-,29-27-.

What are the key properties of 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 722.97 g/mol, XLogP of 9.90, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-decanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138285743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).