4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C52H93NO7 — CID 134727195

About 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134727195) has the molecular formula C52H93NO7 and a molecular weight of 844.32 g/mol. Its IUPAC name is 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134727195
• Molecular Formula: C52H93NO7
• Molecular Weight: 844.32 g/mol
• Exact Mass: 843.70
• IUPAC Name: 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C52H93NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h16,18,20,22-23,28,30,32,48-49H,6-15,17,19,21,24-27,29,31,33-47H2,1-5H3/b18-16+,22-20+,28-23+,32-30+
• InChIKey: DMHRWEOOKKVRLZ-JCHINLIUSA-N
• XLogP: 12.64
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.32
LogP ≤ 5	12.64
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-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134727195) is 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is DMHRWEOOKKVRLZ-JCHINLIUSA-N. The full InChI is InChI=1S/C52H93NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h16,18,20,22-23,28,30,32,48-49H,6-15,17,19,21,24-27,29,31,33-47H2,1-5H3/b18-16+,22-20+,28-23+,32-30+.

What are the key properties of 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 844.32 g/mol, XLogP of 12.64, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134727195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).