2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C94H171NO8 — CID 164507597

About 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164507597) has the molecular formula C94H171NO8 and a molecular weight of 1443.40 g/mol. Its IUPAC name is 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164507597
• Molecular Formula: C94H171NO8
• Molecular Weight: 1443.40 g/mol
• Exact Mass: 1442.30
• IUPAC Name: 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C94H171NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-91(96)101-88-90(89-102-94(93(98)99)100-87-86-95(3,4)5)103-92(97)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32,90,94H,6-8,10,12-14,16,19,22,25,28,31,33-89H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-
• InChIKey: ZUGVUOSTDNGYAY-WQCRQVSNSA-N
• XLogP: 27.94
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 84
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.40
LogP ≤ 5	27.94
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-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164507597) is 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZUGVUOSTDNGYAY-WQCRQVSNSA-N. The full InChI is InChI=1S/C94H171NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-91(96)101-88-90(89-102-94(93(98)99)100-87-86-95(3,4)5)103-92(97)85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26-27,29-30,32,90,94H,6-8,10,12-14,16,19,22,25,28,31,33-89H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-27-,32-30-.

What are the key properties of 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1443.40 g/mol, XLogP of 27.94, 84 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(30Z,33Z,36Z,39Z)-dotetraconta-30,33,36,39-tetraenoyl]oxy-3-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164507597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).