2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H65NO8P+ — CID 134732233

About 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134732233) has the molecular formula C40H65NO8P+ and a molecular weight of 718.93 g/mol. Its IUPAC name is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134732233
• Molecular Formula: C40H65NO8P+
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.44
• IUPAC Name: 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C40H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-19,21,23,25,27,38H,6-7,20,22,24,26,28-37H2,1-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,23-21+,27-25+
• InChIKey: GFUSXMZJGGACMC-VRPZSBLZSA-O
• XLogP: 9.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	9.45
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134732233) is 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GFUSXMZJGGACMC-VRPZSBLZSA-O. The full InChI is InChI=1S/C40H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-19,21,23,25,27,38H,6-7,20,22,24,26,28-37H2,1-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,23-21+,27-25+.

What are the key properties of 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 718.93 g/mol, XLogP of 9.45, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134732233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).