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

C50H89NO7 — CID 134729803

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

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134729803) has the molecular formula C50H89NO7 and a molecular weight of 816.26 g/mol. Its IUPAC name is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134729803
• Molecular Formula: C50H89NO7
• Molecular Weight: 816.26 g/mol
• Exact Mass: 815.66
• IUPAC Name: 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]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)CCCCCCC/C=C/CCCCCCCCC
• InChI: InChI=1S/C50H89NO7/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h18,20,22-27,46-47H,6-17,19,21,28-45H2,1-5H3/b20-18+,24-22+,26-23+,27-25+
• InChIKey: FKCNZKJDZBLOKB-XQMCSWEISA-N
• XLogP: 11.86
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.26
LogP ≤ 5	11.86
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': 'isolated_alkene', '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-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134729803) is 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

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

The canonical SMILES for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]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)CCCCCCC/C=C/CCCCCCCCC.

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

The InChIKey is FKCNZKJDZBLOKB-XQMCSWEISA-N. The full InChI is InChI=1S/C50H89NO7/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h18,20,22-27,46-47H,6-17,19,21,28-45H2,1-5H3/b20-18+,24-22+,26-23+,27-25+.

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

4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 816.26 g/mol, XLogP of 11.86, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(9E,11E,13E)-henicosa-9,11,13-trienoyl]oxy-2-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134729803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).