[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium

C39H68NO7+ — CID 134745284

About [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134745284) has the molecular formula C39H68NO7+ and a molecular weight of 662.97 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134745284
• Molecular Formula: C39H68NO7+
• Molecular Weight: 662.97 g/mol
• Exact Mass: 662.50
• IUPAC Name: [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C39H67NO7/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-37(41)46-34-35(33-45-32-31-36(39(43)44)40(3,4)5)47-38(42)30-28-26-24-21-17-15-13-11-9-7-2/h8,10,12,14,16,18-20,35-36H,6-7,9,11,13,15,17,21-34H2,1-5H3/p+1/b10-8+,14-12+,18-16+,20-19+
• InChIKey: KVJQFYJFZUBOPX-BQZCTZSFSA-O
• XLogP: 8.90
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.97
LogP ≤ 5	8.90
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium (CID 134745284) is [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is KVJQFYJFZUBOPX-BQZCTZSFSA-O. The full InChI is InChI=1S/C39H67NO7/c1-6-8-10-12-14-16-18-19-20-22-23-25-27-29-37(41)46-34-35(33-45-32-31-36(39(43)44)40(3,4)5)47-38(42)30-28-26-24-21-17-15-13-11-9-7-2/h8,10,12,14,16,18-20,35-36H,6-7,9,11,13,15,17,21-34H2,1-5H3/p+1/b10-8+,14-12+,18-16+,20-19+.

What are the key properties of [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 662.97 g/mol, XLogP of 8.90, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134745284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).