[1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium

C38H68NO7+ — CID 138132549

About [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 138132549) has the molecular formula C38H68NO7+ and a molecular weight of 650.96 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138132549
• Molecular Formula: C38H68NO7+
• Molecular Weight: 650.96 g/mol
• Exact Mass: 650.50
• IUPAC Name: [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCC
• InChI: InChI=1S/C38H67NO7/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-37(41)46-34(33-45-36(40)28-26-9-7-2)32-44-31-30-35(38(42)43)39(3,4)5/h12-13,15-16,18-19,34-35H,6-11,14,17,20-33H2,1-5H3/p+1/b13-12-,16-15-,19-18-
• InChIKey: CACOHUJUORHKFN-LJURNQLPSA-O
• XLogP: 8.74
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.96
LogP ≤ 5	8.74
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium (CID 138132549) is [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCC.

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

The InChIKey is CACOHUJUORHKFN-LJURNQLPSA-O. The full InChI is InChI=1S/C38H67NO7/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-37(41)46-34(33-45-36(40)28-26-9-7-2)32-44-31-30-35(38(42)43)39(3,4)5/h12-13,15-16,18-19,34-35H,6-11,14,17,20-33H2,1-5H3/p+1/b13-12-,16-15-,19-18-.

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

[1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 650.96 g/mol, XLogP of 8.74, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hexanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138132549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).