4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C51H89NO7 — CID 134739445

About 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134739445) has the molecular formula C51H89NO7 and a molecular weight of 828.27 g/mol. Its IUPAC name is 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134739445
• Molecular Formula: C51H89NO7
• Molecular Weight: 828.27 g/mol
• Exact Mass: 827.66
• IUPAC Name: 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C51H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,47-48H,6-7,12-13,18-19,22-46H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+
• InChIKey: IUGTVVOYYMADIK-NZYNXKIGSA-N
• XLogP: 12.03
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.27
LogP ≤ 5	12.03
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-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134739445) is 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is IUGTVVOYYMADIK-NZYNXKIGSA-N. The full InChI is InChI=1S/C51H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h8-11,14-17,20-21,47-48H,6-7,12-13,18-19,22-46H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,21-20+.

What are the key properties of 4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-[(17E,20E,23E)-hexacosa-17,20,23-trienoyl]oxy-3-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 828.27 g/mol, XLogP of 12.03, 42 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-[(9E,12E)-pentadeca-9,12-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134739445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).