2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C62H105NO7P+ — CID 165200156

About 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165200156) has the molecular formula C62H105NO7P+ and a molecular weight of 1007.50 g/mol. Its IUPAC name is 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165200156
• Molecular Formula: C62H105NO7P+
• Molecular Weight: 1007.50 g/mol
• Exact Mass: 1006.76
• IUPAC Name: 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-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\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C62H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,31-32,36,38,42,44,61H,6-7,12-13,18-19,24-25,30,33-35,37,39-41,43,45-60H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,32-31-,38-36-,44-42-
• InChIKey: CZDUTXRTQLXALQ-BDWNIRRBSA-O
• XLogP: 17.84
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.50
LogP ≤ 5	17.84
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165200156) is 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-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\CCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CZDUTXRTQLXALQ-BDWNIRRBSA-O. The full InChI is InChI=1S/C62H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,31-32,36,38,42,44,61H,6-7,12-13,18-19,24-25,30,33-35,37,39-41,43,45-60H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,32-31-,38-36-,44-42-.

What are the key properties of 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1007.50 g/mol, XLogP of 17.84, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165200156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).