2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C62H107NO8 — CID 164502561

About 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164502561) has the molecular formula C62H107NO8 and a molecular weight of 994.54 g/mol. Its IUPAC name is 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164502561
• Molecular Formula: C62H107NO8
• Molecular Weight: 994.54 g/mol
• Exact Mass: 993.80
• IUPAC Name: 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C62H107NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-59(64)69-56-58(57-70-62(61(66)67)68-55-54-63(3,4)5)71-60(65)53-51-49-47-45-43-41-38-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,38,43,45,49,51,58,62H,6-8,10,12-14,16,19,22,25-37,39-42,44,46-48,50,52-57H2,1-5H3/b11-9-,17-15-,20-18-,24-23-,38-21-,45-43-,51-49-
• InChIKey: ZKIVYZQRRIOMQM-RGFCKMAZSA-N
• XLogP: 15.45
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.54
LogP ≤ 5	15.45
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164502561) is 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZKIVYZQRRIOMQM-RGFCKMAZSA-N. The full InChI is InChI=1S/C62H107NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-40-42-44-46-48-50-52-59(64)69-56-58(57-70-62(61(66)67)68-55-54-63(3,4)5)71-60(65)53-51-49-47-45-43-41-38-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,38,43,45,49,51,58,62H,6-8,10,12-14,16,19,22,25-37,39-42,44,46-48,50,52-57H2,1-5H3/b11-9-,17-15-,20-18-,24-23-,38-21-,45-43-,51-49-.

What are the key properties of 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 994.54 g/mol, XLogP of 15.45, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(23Z,26Z)-tetratriaconta-23,26-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164502561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).