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

C51H96NO7+ — CID 134751344

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

[1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134751344) has the molecular formula C51H96NO7+ and a molecular weight of 835.33 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134751344
• Molecular Formula: C51H96NO7+
• Molecular Weight: 835.33 g/mol
• Exact Mass: 834.72
• IUPAC Name: [1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C51H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,26,28,47-48H,6-20,22,24-25,27,29-46H2,1-5H3/p+1/b23-21+,28-26+
• InChIKey: MYQOAKZSLSVKPH-YNZIHGANSA-O
• XLogP: 14.03
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.33
LogP ≤ 5	14.03
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)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 134751344) is [1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium.

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

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

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

The InChIKey is MYQOAKZSLSVKPH-YNZIHGANSA-O. The full InChI is InChI=1S/C51H95NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(54)59-47(45-57-44-43-48(51(55)56)52(3,4)5)46-58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,26,28,47-48H,6-20,22,24-25,27,29-46H2,1-5H3/p+1/b23-21+,28-26+.

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

[1-carboxy-3-[2-[(E)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 835.33 g/mol, XLogP of 14.03, 45 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)-henicos-9-enoyl]oxy-3-[(E)-icos-11-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134751344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).