[1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

C48H90NO7+ — CID 134776910

About [1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134776910) has the molecular formula C48H90NO7+ and a molecular weight of 793.25 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134776910
• Molecular Formula: C48H90NO7+
• Molecular Weight: 793.25 g/mol
• Exact Mass: 792.67
• IUPAC Name: [1-carboxy-3-[2-[(E)-icos-11-enoyl]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/CCCCCCCC
• InChI: InChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,44-45H,6-16,18,21,23-43H2,1-5H3/p+1/b19-17+,22-20+
• InChIKey: WRYFVWUADVDDEX-ZEYSCXRRSA-O
• XLogP: 12.86
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.25
LogP ≤ 5	12.86
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)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134776910) is [1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[2-[(E)-icos-11-enoyl]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/CCCCCCCC.

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

The InChIKey is WRYFVWUADVDDEX-ZEYSCXRRSA-O. The full InChI is InChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,44-45H,6-16,18,21,23-43H2,1-5H3/p+1/b19-17+,22-20+.

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

[1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 793.25 g/mol, XLogP of 12.86, 42 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)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134776910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).