[1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium

C57H98NO7+ — CID 134745604

About [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134745604) has the molecular formula C57H98NO7+ and a molecular weight of 909.41 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134745604
• Molecular Formula: C57H98NO7+
• Molecular Weight: 909.41 g/mol
• Exact Mass: 908.73
• IUPAC Name: [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC
• InChI: InChI=1S/C57H97NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-55(59)64-52-53(51-63-50-49-54(57(61)62)58(3,4)5)65-56(60)48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,23,27,29,34,36,53-54H,6-7,12-13,18-20,22,24-26,28,30-33,35,37-52H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,23-21+,29-27+,36-34+
• InChIKey: KYQHZBSYBCJTIE-ZXXYGMIBSA-O
• XLogP: 15.25
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.41
LogP ≤ 5	15.25
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-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134745604) is [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is KYQHZBSYBCJTIE-ZXXYGMIBSA-O. The full InChI is InChI=1S/C57H97NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-55(59)64-52-53(51-63-50-49-54(57(61)62)58(3,4)5)65-56(60)48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,21,23,27,29,34,36,53-54H,6-7,12-13,18-20,22,24-26,28,30-33,35,37-52H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,23-21+,29-27+,36-34+.

What are the key properties of [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 909.41 g/mol, XLogP of 15.25, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(18E,21E)-tetracosa-18,21-dienoyl]oxy-2-[(8E,11E,14E,17E,20E)-tricosa-8,11,14,17,20-pentaenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134745604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).