2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C70H119NO8 — CID 164504245

About 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164504245) has the molecular formula C70H119NO8 and a molecular weight of 1102.72 g/mol. Its IUPAC name is 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164504245
• Molecular Formula: C70H119NO8
• Molecular Weight: 1102.72 g/mol
• Exact Mass: 1101.89
• IUPAC Name: 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C70H119NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-67(72)77-64-66(65-78-70(69(74)75)76-63-62-71(3,4)5)79-68(73)61-59-57-55-53-51-49-47-45-43-41-39-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32,36,39,43,45,66,70H,6-8,10,12-14,16,19,22,25,28,31,33-35,37-38,40-42,44,46-65H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,39-36-,45-43-
• InChIKey: ZNQMDPGWCVOIQT-LPHOQKERSA-N
• XLogP: 18.13
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.72
LogP ≤ 5	18.13
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-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164504245) is 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZNQMDPGWCVOIQT-LPHOQKERSA-N. The full InChI is InChI=1S/C70H119NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-67(72)77-64-66(65-78-70(69(74)75)76-63-62-71(3,4)5)79-68(73)61-59-57-55-53-51-49-47-45-43-41-39-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32,36,39,43,45,66,70H,6-8,10,12-14,16,19,22,25,28,31,33-35,37-38,40-42,44,46-65H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-,39-36-,45-43-.

What are the key properties of 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1102.72 g/mol, XLogP of 18.13, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164504245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).