[1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium

C44H80NO7+ — CID 134748441

About [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134748441) has the molecular formula C44H80NO7+ and a molecular weight of 735.12 g/mol. Its IUPAC name is [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134748441
• Molecular Formula: C44H80NO7+
• Molecular Weight: 735.12 g/mol
• Exact Mass: 734.59
• IUPAC Name: [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H79NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,40-41H,6-7,9,11,13,15,17,19-39H2,1-5H3/p+1/b10-8+,14-12+,18-16+
• InChIKey: LXVICPVARWGPHN-SVKSIKSJSA-O
• XLogP: 11.08
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.12
LogP ≤ 5	11.08
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-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium (CID 134748441) is [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is LXVICPVARWGPHN-SVKSIKSJSA-O. The full InChI is InChI=1S/C44H79NO7/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-43(47)52-40(38-50-37-36-41(44(48)49)45(3,4)5)39-51-42(46)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,40-41H,6-7,9,11,13,15,17,19-39H2,1-5H3/p+1/b10-8+,14-12+,18-16+.

What are the key properties of [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 735.12 g/mol, XLogP of 11.08, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[3-hexadecanoyloxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134748441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).