[1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium

C47H78NO7+ — CID 134741171

About [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134741171) has the molecular formula C47H78NO7+ and a molecular weight of 769.14 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134741171
• Molecular Formula: C47H78NO7+
• Molecular Weight: 769.14 g/mol
• Exact Mass: 768.58
• IUPAC Name: [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC
• InChI: InChI=1S/C47H77NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-45(49)54-42-43(41-53-40-39-44(47(51)52)48(3,4)5)55-46(50)38-36-34-32-30-28-25-19-17-15-13-11-9-7-2/h9,11,13-24,43-44H,6-8,10,12,25-42H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,20-18+,22-21+,24-23+
• InChIKey: JJSXSBLZBBJOBS-BBWKCUAISA-O
• XLogP: 11.35
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.14
LogP ≤ 5	11.35
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134741171) is [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is JJSXSBLZBBJOBS-BBWKCUAISA-O. The full InChI is InChI=1S/C47H77NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-45(49)54-42-43(41-53-40-39-44(47(51)52)48(3,4)5)55-46(50)38-36-34-32-30-28-25-19-17-15-13-11-9-7-2/h9,11,13-24,43-44H,6-8,10,12,25-42H2,1-5H3/p+1/b11-9+,15-13+,16-14+,19-17+,20-18+,22-21+,24-23+.

What are the key properties of [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 769.14 g/mol, XLogP of 11.35, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoyl]oxy-2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134741171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).