2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C56H103NO8P+ — CID 164500960

About 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500960) has the molecular formula C56H103NO8P+ and a molecular weight of 949.41 g/mol. Its IUPAC name is 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164500960
• Molecular Formula: C56H103NO8P+
• Molecular Weight: 949.41 g/mol
• Exact Mass: 948.74
• IUPAC Name: 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C56H102NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,54H,6-7,9,11-13,15,17-19,22,25,28-53H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-
• InChIKey: ZHHDNHGQLQLWTF-PBYREVRASA-O
• XLogP: 16.37
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.41
LogP ≤ 5	16.37
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': '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-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164500960) is 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZHHDNHGQLQLWTF-PBYREVRASA-O. The full InChI is InChI=1S/C56H102NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,54H,6-7,9,11-13,15,17-19,22,25,28-53H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-.

What are the key properties of 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 949.41 g/mol, XLogP of 16.37, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).