[3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C84H140NO8P — CID 164509521

About [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164509521) has the molecular formula C84H140NO8P and a molecular weight of 1323.02 g/mol. Its IUPAC name is [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164509521
• Molecular Formula: C84H140NO8P
• Molecular Weight: 1323.02 g/mol
• Exact Mass: 1322.03
• IUPAC Name: [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C84H140NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)93-82(81-92-94(88,89)91-79-78-85(3,4)5)80-90-83(86)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,32,34,37-38,40-41,43-44,46-47,51,53,57,59,63,65,82H,6-7,9,11-13,15,17-18,23-24,29-31,33,35-36,39,42,45,48-50,52,54-56,58,60-62,64,66-81H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,34-32-,38-37-,41-40-,44-43-,47-46-,53-51-,59-57-,65-63-
• InChIKey: ZXYGILJAHVRRPM-IOUHCWMSSA-N
• XLogP: 24.64
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 68
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.02
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164509521) is [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZXYGILJAHVRRPM-IOUHCWMSSA-N. The full InChI is InChI=1S/C84H140NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)93-82(81-92-94(88,89)91-79-78-85(3,4)5)80-90-83(86)76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,32,34,37-38,40-41,43-44,46-47,51,53,57,59,63,65,82H,6-7,9,11-13,15,17-18,23-24,29-31,33,35-36,39,42,45,48-50,52,54-56,58,60-62,64,66-81H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,34-32-,38-37-,41-40-,44-43-,47-46-,53-51-,59-57-,65-63-.

What are the key properties of [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1323.02 g/mol, XLogP of 24.64, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(21Z,24Z)-dotriaconta-21,24-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164509521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).