2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C62H109NO7P+ — CID 165338850

About 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165338850) has the molecular formula C62H109NO7P+ and a molecular weight of 1011.53 g/mol. Its IUPAC name is 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165338850
• Molecular Formula: C62H109NO7P+
• Molecular Weight: 1011.53 g/mol
• Exact Mass: 1010.79
• IUPAC Name: 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C62H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-33,61H,6-7,12-13,18-19,24-25,30-31,34-60H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,33-32-
• InChIKey: ZYPQACKNWCUSBQ-VIKNWJRLSA-O
• XLogP: 18.28
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.53
LogP ≤ 5	18.28
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165338850) is 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZYPQACKNWCUSBQ-VIKNWJRLSA-O. The full InChI is InChI=1S/C62H108NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-33,61H,6-7,12-13,18-19,24-25,30-31,34-60H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,33-32-.

What are the key properties of 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1011.53 g/mol, XLogP of 18.28, 52 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).