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

C43H75NO7 — CID 134727235

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

4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134727235) has the molecular formula C43H75NO7 and a molecular weight of 718.07 g/mol. Its IUPAC name is 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134727235
• Molecular Formula: C43H75NO7
• Molecular Weight: 718.07 g/mol
• Exact Mass: 717.55
• IUPAC Name: 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCC/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C43H75NO7/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-42(46)51-39(37-49-36-35-40(43(47)48)44(3,4)5)38-50-41(45)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,17,20-24,39-40H,6-12,14,16,18-19,25-38H2,1-5H3/b15-13+,21-20+,23-17+,24-22+
• InChIKey: DMQKTUODBBNZOH-QISIKQKQSA-N
• XLogP: 9.13
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.07
LogP ≤ 5	9.13
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-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134727235) is 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

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

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

The InChIKey is DMQKTUODBBNZOH-QISIKQKQSA-N. The full InChI is InChI=1S/C43H75NO7/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-42(46)51-39(37-49-36-35-40(43(47)48)44(3,4)5)38-50-41(45)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,17,20-24,39-40H,6-12,14,16,18-19,25-38H2,1-5H3/b15-13+,21-20+,23-17+,24-22+.

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

4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 718.07 g/mol, XLogP of 9.13, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(7E,9E)-nonadeca-7,9-dienoyl]oxy-3-[(7E,9E)-tetradeca-7,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134727235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).