4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C55H93NO7 — CID 134746781

About 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134746781) has the molecular formula C55H93NO7 and a molecular weight of 880.35 g/mol. Its IUPAC name is 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134746781
• Molecular Formula: C55H93NO7
• Molecular Weight: 880.35 g/mol
• Exact Mass: 879.70
• IUPAC Name: 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C55H93NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,33,35,51-52H,6-7,12-13,18-19,24-32,34,36-50H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,35-33+
• InChIKey: LIWVOFCBTVPSET-YGQDGQSHSA-N
• XLogP: 13.14
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.35
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134746781) is 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is LIWVOFCBTVPSET-YGQDGQSHSA-N. The full InChI is InChI=1S/C55H93NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,33,35,51-52H,6-7,12-13,18-19,24-32,34,36-50H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,35-33+.

What are the key properties of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 880.35 g/mol, XLogP of 13.14, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134746781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).