2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H69NO7P+ — CID 138230815

About 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138230815) has the molecular formula C38H69NO7P+ and a molecular weight of 682.94 g/mol. Its IUPAC name is 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138230815
• Molecular Formula: C38H69NO7P+
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.48
• IUPAC Name: 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
• InChI: InChI=1S/C38H68NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-43-35-37(46-38(40)31-29-27-11-9-7-2)36-45-47(41,42)44-34-32-39(3,4)5/h8,10,13-14,16-17,19-20,22-23,37H,6-7,9,11-12,15,18,21,24-36H2,1-5H3/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-
• InChIKey: OTGKUPRSKMLIMP-MFPUCXCHSA-O
• XLogP: 9.82
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	9.82
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138230815) is 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC.

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

The InChIKey is OTGKUPRSKMLIMP-MFPUCXCHSA-O. The full InChI is InChI=1S/C38H68NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33-43-35-37(46-38(40)31-29-27-11-9-7-2)36-45-47(41,42)44-34-32-39(3,4)5/h8,10,13-14,16-17,19-20,22-23,37H,6-7,9,11-12,15,18,21,24-36H2,1-5H3/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-.

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

2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 682.94 g/mol, XLogP of 9.82, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138230815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).