[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium

C52H98NO7+ — CID 134732063

About [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134732063) has the molecular formula C52H98NO7+ and a molecular weight of 849.36 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134732063
• Molecular Formula: C52H98NO7+
• Molecular Weight: 849.36 g/mol
• Exact Mass: 848.73
• IUPAC Name: [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H97NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-30-19-17-15-13-11-9-7-2/h26-27,30,33,48-49H,6-25,28-29,31-32,34-47H2,1-5H3/p+1/b27-26+,33-30+
• InChIKey: GEGDCRGJSKPJLE-SOHTUKSTSA-O
• XLogP: 14.42
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.36
LogP ≤ 5	14.42
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)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134732063) is [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCC/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is GEGDCRGJSKPJLE-SOHTUKSTSA-O. The full InChI is InChI=1S/C52H97NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-30-19-17-15-13-11-9-7-2/h26-27,30,33,48-49H,6-25,28-29,31-32,34-47H2,1-5H3/p+1/b27-26+,33-30+.

What are the key properties of [1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 849.36 g/mol, XLogP of 14.42, 46 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)-hexacos-11-enoyl]oxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134732063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).