2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H97NO7P+ — CID 165240089

About 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165240089) has the molecular formula C56H97NO7P+ and a molecular weight of 927.37 g/mol. Its IUPAC name is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165240089
• Molecular Formula: C56H97NO7P+
• Molecular Weight: 927.37 g/mol
• Exact Mass: 926.70
• IUPAC Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C56H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-56(58)64-55(54-63-65(59,60)62-52-50-57(3,4)5)53-61-51-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,30-31,35,37,41,43,55H,6-7,9,11-13,18-19,24-25,27,29,32-34,36,38-40,42,44-54H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,31-30-,37-35-,43-41-
• InChIKey: KBZZFCCZGQTNOS-GTLSPBGCSA-O
• XLogP: 15.94
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.37
LogP ≤ 5	15.94
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-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165240089) is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KBZZFCCZGQTNOS-GTLSPBGCSA-O. The full InChI is InChI=1S/C56H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-56(58)64-55(54-63-65(59,60)62-52-50-57(3,4)5)53-61-51-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,30-31,35,37,41,43,55H,6-7,9,11-13,18-19,24-25,27,29,32-34,36,38-40,42,44-54H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,31-30-,37-35-,43-41-.

What are the key properties of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 927.37 g/mol, XLogP of 15.94, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).