2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C32H55NO7P+ — CID 138256761

About 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138256761) has the molecular formula C32H55NO7P+ and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138256761
• Molecular Formula: C32H55NO7P+
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.37
• IUPAC Name: 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O
• InChI: InChI=1S/C32H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-37-29-32(40-31(2)34)30-39-41(35,36)38-28-26-33(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,32H,6,9,12,15,18,21,24-30H2,1-5H3/p+1/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
• InChIKey: RVOZOWKQLLTZMW-XTJKPUCJSA-O
• XLogP: 7.25
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	7.25
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-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138256761) is 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O.

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

The InChIKey is RVOZOWKQLLTZMW-XTJKPUCJSA-O. The full InChI is InChI=1S/C32H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-37-29-32(40-31(2)34)30-39-41(35,36)38-28-26-33(3,4)5/h7-8,10-11,13-14,16-17,19-20,22-23,32H,6,9,12,15,18,21,24-30H2,1-5H3/p+1/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.

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

2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 596.77 g/mol, XLogP of 7.25, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetyloxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138256761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).