[1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium

C61H110NO7+ — CID 134770753

About [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134770753) has the molecular formula C61H110NO7+ and a molecular weight of 969.55 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134770753
• Molecular Formula: C61H110NO7+
• Molecular Weight: 969.55 g/mol
• Exact Mass: 968.83
• IUPAC Name: [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C61H109NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-59(63)68-56-57(55-67-54-53-58(61(65)66)62(3,4)5)69-60(64)52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,26-29,32-33,57-58H,6-14,16,18-20,22,24-25,30-31,34-56H2,1-5H3/p+1/b17-15+,23-21+,28-26+,29-27+,33-32+
• InChIKey: ULWHXWDETHQKJM-YBEZDBLSSA-O
• XLogP: 17.26
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.55
LogP ≤ 5	17.26
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-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134770753) is [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is ULWHXWDETHQKJM-YBEZDBLSSA-O. The full InChI is InChI=1S/C61H109NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-59(63)68-56-57(55-67-54-53-58(61(65)66)62(3,4)5)69-60(64)52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,26-29,32-33,57-58H,6-14,16,18-20,22,24-25,30-31,34-56H2,1-5H3/p+1/b17-15+,23-21+,28-26+,29-27+,33-32+.

What are the key properties of [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 969.55 g/mol, XLogP of 17.26, 52 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(11E,14E)-hexacosa-11,14-dienoyl]oxy-2-[(13E,16E,19E)-pentacosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134770753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).