[1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C52H88NO7+ — CID 134719288

About [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134719288) has the molecular formula C52H88NO7+ and a molecular weight of 839.28 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134719288
• Molecular Formula: C52H88NO7+
• Molecular Weight: 839.28 g/mol
• Exact Mass: 838.66
• IUPAC Name: [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C52H87NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,48-49H,6-7,12-13,18-19,24,27-47H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,26-25+
• InChIKey: ARSSVLGNPSSUIX-QIXUKNHASA-O
• XLogP: 13.30
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.28
LogP ≤ 5	13.30
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-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134719288) is [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is ARSSVLGNPSSUIX-QIXUKNHASA-O. The full InChI is InChI=1S/C52H87NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,48-49H,6-7,12-13,18-19,24,27-47H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,26-25+.

What are the key properties of [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 839.28 g/mol, XLogP of 13.30, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-3-[(11E,14E,17E,20E)-tricosa-11,14,17,20-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134719288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).