4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C52H95NO7 — CID 134778400

About 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134778400) has the molecular formula C52H95NO7 and a molecular weight of 846.33 g/mol. Its IUPAC name is 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134778400
• Molecular Formula: C52H95NO7
• Molecular Weight: 846.33 g/mol
• Exact Mass: 845.71
• IUPAC Name: 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,22,24,26,28,48-49H,6-17,19,21,23,25,27,29-47H2,1-5H3/b20-18+,24-22+,28-26+
• InChIKey: XGMFZUAVNZPYEI-AVQRPXJQSA-N
• XLogP: 12.86
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.33
LogP ≤ 5	12.86
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134778400) is 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is XGMFZUAVNZPYEI-AVQRPXJQSA-N. The full InChI is InChI=1S/C52H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,22,24,26,28,48-49H,6-17,19,21,23,25,27,29-47H2,1-5H3/b20-18+,24-22+,28-26+.

What are the key properties of 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 846.33 g/mol, XLogP of 12.86, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-henicosanoyloxy-3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134778400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).