[1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium

C53H92NO7+ — CID 134780003

About [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134780003) has the molecular formula C53H92NO7+ and a molecular weight of 855.32 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134780003
• Molecular Formula: C53H92NO7+
• Molecular Weight: 855.32 g/mol
• Exact Mass: 854.69
• IUPAC Name: [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C53H91NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,49-50H,6-7,12-13,18-19,24-48H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+
• InChIKey: XVJLDGYPDYJRNT-USDQEQGNSA-O
• XLogP: 13.92
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.32
LogP ≤ 5	13.92
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)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134780003) is [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is XVJLDGYPDYJRNT-USDQEQGNSA-O. The full InChI is InChI=1S/C53H91NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,49-50H,6-7,12-13,18-19,24-48H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+.

What are the key properties of [1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 855.32 g/mol, XLogP of 13.92, 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)-nonadeca-10,13,16-trienoyl]oxy-2-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134780003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).