[1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium

C54H92NO7+ — CID 134750875

About [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134750875) has the molecular formula C54H92NO7+ and a molecular weight of 867.33 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134750875
• Molecular Formula: C54H92NO7+
• Molecular Weight: 867.33 g/mol
• Exact Mass: 866.69
• IUPAC Name: [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C54H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26,28,50-51H,6-7,12-13,18-19,24-25,27,29-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+
• InChIKey: MUNLWRAYHGAZGP-BGWQXRKDSA-O
• XLogP: 14.08
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.33
LogP ≤ 5	14.08
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-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134750875) is [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is MUNLWRAYHGAZGP-BGWQXRKDSA-O. The full InChI is InChI=1S/C54H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26,28,50-51H,6-7,12-13,18-19,24-25,27,29-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+.

What are the key properties of [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 867.33 g/mol, XLogP of 14.08, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134750875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).