[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C92H160NO8P — CID 164506873

About [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164506873) has the molecular formula C92H160NO8P and a molecular weight of 1439.26 g/mol. Its IUPAC name is [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164506873
• Molecular Formula: C92H160NO8P
• Molecular Weight: 1439.26 g/mol
• Exact Mass: 1438.19
• IUPAC Name: [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]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\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C92H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-91(94)98-88-90(89-100-102(96,97)99-87-86-93(3,4)5)101-92(95)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32-33,35,39,41,48,51,55,57,61,63,90H,6-8,10,12-14,16,19,22,25,28,31,34,36-38,40,42-47,49-50,52-54,56,58-60,62,64-89H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,35-33-,41-39-,51-48-,57-55-,63-61-
• InChIKey: ZSUMWMCWUYELTB-CWQSICKHSA-N
• XLogP: 28.21
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 78
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.26
LogP ≤ 5	28.21
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 [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164506873) is [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]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\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZSUMWMCWUYELTB-CWQSICKHSA-N. The full InChI is InChI=1S/C92H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-91(94)98-88-90(89-100-102(96,97)99-87-86-93(3,4)5)101-92(95)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32-33,35,39,41,48,51,55,57,61,63,90H,6-8,10,12-14,16,19,22,25,28,31,34,36-38,40,42-47,49-50,52-54,56,58-60,62,64-89H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,35-33-,41-39-,51-48-,57-55-,63-61-.

What are the key properties of [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1439.26 g/mol, XLogP of 28.21, 78 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoyl]oxy-3-[(30Z,33Z,36Z)-tetratetraconta-30,33,36-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164506873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).