[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C80H144NO8P — CID 164503809

About [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164503809) has the molecular formula C80H144NO8P and a molecular weight of 1279.00 g/mol. Its IUPAC name is [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164503809
• Molecular Formula: C80H144NO8P
• Molecular Weight: 1279.00 g/mol
• Exact Mass: 1278.06
• IUPAC Name: [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]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\CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C80H144NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(83)89-78(77-88-90(84,85)87-75-74-81(3,4)5)76-86-79(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-28,32,34,37-38,40-41,78H,6-7,9,11-13,15,17-19,21,23-24,29-31,33,35-36,39,42-77H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,28-26-,34-32-,38-37-,41-40-
• InChIKey: ZMUOTBBPVVTEGV-OHDZFXLQSA-N
• XLogP: 24.42
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 70
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.00
LogP ≤ 5	24.42
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-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164503809) is [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]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\CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZMUOTBBPVVTEGV-OHDZFXLQSA-N. The full InChI is InChI=1S/C80H144NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-80(83)89-78(77-88-90(84,85)87-75-74-81(3,4)5)76-86-79(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-28,32,34,37-38,40-41,78H,6-7,9,11-13,15,17-19,21,23-24,29-31,33,35-36,39,42-77H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,28-26-,34-32-,38-37-,41-40-.

What are the key properties of [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1279.00 g/mol, XLogP of 24.42, 70 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-dotriacont-21-enoyl]oxy-2-[(19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-19,22,25,28,31,34,37-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164503809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).