[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium

C52H98NO7+ — CID 138116883

About [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 138116883) has the molecular formula C52H98NO7+ and a molecular weight of 849.36 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138116883
• Molecular Formula: C52H98NO7+
• Molecular Weight: 849.36 g/mol
• Exact Mass: 848.73
• IUPAC Name: [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H97NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h18,20,22-23,48-49H,6-17,19,21,24-47H2,1-5H3/p+1/b20-18-,23-22-
• InChIKey: ADHWSYHZIOIMSX-AKXWPXBYSA-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-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium (CID 138116883) is [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is ADHWSYHZIOIMSX-AKXWPXBYSA-O. The full InChI is InChI=1S/C52H97NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)60-48(46-58-45-44-49(52(56)57)53(3,4)5)47-59-50(54)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h18,20,22-23,48-49H,6-17,19,21,24-47H2,1-5H3/p+1/b20-18-,23-22-.

What are the key properties of [1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]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-[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-hexadecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).