[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium

C54H102NO7+ — CID 134775738

About [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134775738) has the molecular formula C54H102NO7+ and a molecular weight of 877.41 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134775738
• Molecular Formula: C54H102NO7+
• Molecular Weight: 877.41 g/mol
• Exact Mass: 876.77
• IUPAC Name: [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C54H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-53(57)62-50(48-60-47-46-51(54(58)59)55(3,4)5)49-61-52(56)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h26-28,30,50-51H,6-25,29,31-49H2,1-5H3/p+1/b27-26+,30-28+
• InChIKey: WGMVKGMHBSGRSC-BNBDHSMVSA-O
• XLogP: 15.20
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.41
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134775738) is [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is WGMVKGMHBSGRSC-BNBDHSMVSA-O. The full InChI is InChI=1S/C54H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-53(57)62-50(48-60-47-46-51(54(58)59)55(3,4)5)49-61-52(56)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h26-28,30,50-51H,6-25,29,31-49H2,1-5H3/p+1/b27-26+,30-28+.

What are the key properties of [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 877.41 g/mol, XLogP of 15.20, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(E)-henicos-9-enoyl]oxy-2-[(E)-tricos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134775738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).