2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C61H107NO8 — CID 164502678

About 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164502678) has the molecular formula C61H107NO8 and a molecular weight of 982.53 g/mol. Its IUPAC name is 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164502678
• Molecular Formula: C61H107NO8
• Molecular Weight: 982.53 g/mol
• Exact Mass: 981.80
• IUPAC Name: 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C61H107NO8/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-59(64)70-57(56-69-61(60(65)66)67-54-53-62(3,4)5)55-68-58(63)51-49-47-45-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,57,61H,6-7,9,11-13,15,17,20,23,26,29-56H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-
• InChIKey: ZKQBAAUMRZBPKF-YQIZYYBASA-N
• XLogP: 15.29
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.53
LogP ≤ 5	15.29
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-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164502678) is 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZKQBAAUMRZBPKF-YQIZYYBASA-N. The full InChI is InChI=1S/C61H107NO8/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-59(64)70-57(56-69-61(60(65)66)67-54-53-62(3,4)5)55-68-58(63)51-49-47-45-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,57,61H,6-7,9,11-13,15,17,20,23,26,29-56H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-.

What are the key properties of 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 982.53 g/mol, XLogP of 15.29, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-3-undecanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164502678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).