4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

C48H81NO7 — CID 134730364

About 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate

4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134730364) has the molecular formula C48H81NO7 and a molecular weight of 784.18 g/mol. Its IUPAC name is 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134730364
• Molecular Formula: C48H81NO7
• Molecular Weight: 784.18 g/mol
• Exact Mass: 783.60
• IUPAC Name: 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,44-45H,6-7,12-13,18-19,24-43H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+
• InChIKey: FPANWQRQBGAAEK-USDQEQGNSA-N
• XLogP: 10.63
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.18
LogP ≤ 5	10.63
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-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate (CID 134730364) is 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is FPANWQRQBGAAEK-USDQEQGNSA-N. The full InChI is InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,44-45H,6-7,12-13,18-19,24-43H2,1-5H3/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+.

What are the key properties of 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate?

4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 784.18 g/mol, XLogP of 10.63, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy]propoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134730364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).