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

C53H100NO7+ — CID 134726085

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

[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134726085) has the molecular formula C53H100NO7+ and a molecular weight of 863.38 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134726085
• Molecular Formula: C53H100NO7+
• Molecular Weight: 863.38 g/mol
• Exact Mass: 862.75
• IUPAC Name: [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCCCC/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h27-28,31,34,49-50H,6-26,29-30,32-33,35-48H2,1-5H3/p+1/b28-27+,34-31+
• InChIKey: DBRKYPPUNLYEMI-SORFZRCSSA-O
• XLogP: 14.81
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.38
LogP ≤ 5	14.81
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-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134726085) is [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCCCCC/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-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is DBRKYPPUNLYEMI-SORFZRCSSA-O. The full InChI is InChI=1S/C53H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h27-28,31,34,49-50H,6-26,29-30,32-33,35-48H2,1-5H3/p+1/b28-27+,34-31+.

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

[1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 863.38 g/mol, XLogP of 14.81, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(E)-heptadec-7-enoyl]oxy-3-[(E)-hexacos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134726085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).