[1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

C54H100NO7+ — CID 134779104

About [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134779104) has the molecular formula C54H100NO7+ and a molecular weight of 875.39 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134779104
• Molecular Formula: C54H100NO7+
• Molecular Weight: 875.39 g/mol
• Exact Mass: 874.75
• IUPAC Name: [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C54H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-53(57)62-50(48-60-47-46-51(54(58)59)55(3,4)5)49-61-52(56)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h17,19,24-25,27-28,50-51H,6-16,18,20-23,26,29-49H2,1-5H3/p+1/b19-17+,25-24+,28-27+
• InChIKey: XNPJKDZXEQQLPF-SHDOGIPISA-O
• XLogP: 14.98
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.39
LogP ≤ 5	14.98
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-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134779104) is [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is XNPJKDZXEQQLPF-SHDOGIPISA-O. The full InChI is InChI=1S/C54H99NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-53(57)62-50(48-60-47-46-51(54(58)59)55(3,4)5)49-61-52(56)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h17,19,24-25,27-28,50-51H,6-16,18,20-23,26,29-49H2,1-5H3/p+1/b19-17+,25-24+,28-27+.

What are the key properties of [1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 875.39 g/mol, XLogP of 14.98, 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-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134779104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).