2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C93H177NO8 — CID 164507032

About 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164507032) has the molecular formula C93H177NO8 and a molecular weight of 1437.44 g/mol. Its IUPAC name is 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164507032
• Molecular Formula: C93H177NO8
• Molecular Weight: 1437.44 g/mol
• Exact Mass: 1436.35
• IUPAC Name: 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C93H177NO8/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)102-89(88-101-93(92(97)98)99-86-85-94(3,4)5)87-100-90(95)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/h18,20,24,26,30,32,89,93H,6-17,19,21-23,25,27-29,31,33-88H2,1-5H3/b20-18-,26-24-,32-30-
• InChIKey: ZTCUOJOOPRIEEA-CMYUQPRUSA-N
• XLogP: 28.44
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 87
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.44
LogP ≤ 5	28.44
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-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164507032) is 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZTCUOJOOPRIEEA-CMYUQPRUSA-N. The full InChI is InChI=1S/C93H177NO8/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)102-89(88-101-93(92(97)98)99-86-85-94(3,4)5)87-100-90(95)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/h18,20,24,26,30,32,89,93H,6-17,19,21-23,25,27-29,31,33-88H2,1-5H3/b20-18-,26-24-,32-30-.

What are the key properties of 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1437.44 g/mol, XLogP of 28.44, 87 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxy-3-hentetracontanoyloxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164507032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).