[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

C36H62NO6+ — CID 134726383

About [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (PubChem CID 134726383) has the molecular formula C36H62NO6+ and a molecular weight of 604.89 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134726383
• Molecular Formula: C36H62NO6+
• Molecular Weight: 604.89 g/mol
• Exact Mass: 604.46
• IUPAC Name: [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
• InChI: InChI=1S/C36H61NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(39)43-32-33(38)31-42-30-29-34(36(40)41)37(2,3)4/h6-7,9-10,12-13,15-16,18-19,33-34,38H,5,8,11,14,17,20-32H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+
• InChIKey: DEIWNHUOIYJIOB-GUTOPQIJSA-O
• XLogP: 7.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.89
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (CID 134726383) is [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.

What is the InChIKey of [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?

The InChIKey is DEIWNHUOIYJIOB-GUTOPQIJSA-O. The full InChI is InChI=1S/C36H61NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-35(39)43-32-33(38)31-42-30-29-34(36(40)41)37(2,3)4/h6-7,9-10,12-13,15-16,18-19,33-34,38H,5,8,11,14,17,20-32H2,1-4H3/p+1/b7-6+,10-9+,13-12+,16-15+,19-18+.

What are the key properties of [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium has a molecular weight of 604.89 g/mol, XLogP of 7.72, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134726383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).