2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H107NO7P+ — CID 165309133

About 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165309133) has the molecular formula C58H107NO7P+ and a molecular weight of 961.47 g/mol. Its IUPAC name is 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165309133
• Molecular Formula: C58H107NO7P+
• Molecular Weight: 961.47 g/mol
• Exact Mass: 960.78
• IUPAC Name: 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C58H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h15,17-18,20-21,23-24,26-27,29-30,34,57H,6-14,16,19,22,25,28,31-33,35-56H2,1-5H3/p+1/b17-15-,20-18-,23-21-,26-24-,30-29-,34-27-
• InChIKey: VJNNGEUMJGIWSC-KLJIOVTLSA-O
• XLogP: 17.40
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.47
LogP ≤ 5	17.40
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)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165309133) is 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VJNNGEUMJGIWSC-KLJIOVTLSA-O. The full InChI is InChI=1S/C58H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h15,17-18,20-21,23-24,26-27,29-30,34,57H,6-14,16,19,22,25,28,31-33,35-56H2,1-5H3/p+1/b17-15-,20-18-,23-21-,26-24-,30-29-,34-27-.

What are the key properties of 2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 961.47 g/mol, XLogP of 17.40, 51 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)-docosa-10,13,16-trienoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165309133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).