2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C84H161NO8P+ — CID 164509830

About 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164509830) has the molecular formula C84H161NO8P+ and a molecular weight of 1344.18 g/mol. Its IUPAC name is 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164509830
• Molecular Formula: C84H161NO8P+
• Molecular Weight: 1344.18 g/mol
• Exact Mass: 1343.20
• IUPAC Name: 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C84H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)90-80-82(81-92-94(88,89)91-79-78-85(3,4)5)93-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,82H,6-8,10,12-14,16,18-20,22,24-26,28,30-81H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-
• InChIKey: ZYOBGVXIKGEOTF-QXTOGSPWSA-O
• XLogP: 27.51
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 78
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.18
LogP ≤ 5	27.51
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-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164509830) is 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is ZYOBGVXIKGEOTF-QXTOGSPWSA-O. The full InChI is InChI=1S/C84H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)90-80-82(81-92-94(88,89)91-79-78-85(3,4)5)93-84(87)77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,82H,6-8,10,12-14,16,18-20,22,24-26,28,30-81H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-.

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

2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1344.18 g/mol, XLogP of 27.51, 78 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(20Z,23Z,26Z,29Z)-dotriaconta-20,23,26,29-tetraenoyl]oxy-3-tetratetracontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164509830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).