[1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium

C49H92NO7+ — CID 134772049

About [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134772049) has the molecular formula C49H92NO7+ and a molecular weight of 807.27 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134772049
• Molecular Formula: C49H92NO7+
• Molecular Weight: 807.27 g/mol
• Exact Mass: 806.69
• IUPAC Name: [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,45-46H,6-13,15,17-19,21,23-44H2,1-5H3/p+1/b16-14+,22-20+
• InChIKey: UXKMAVDMPYYMST-XEYFSEMKSA-O
• XLogP: 13.25
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.27
LogP ≤ 5	13.25
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-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium (CID 134772049) is [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is UXKMAVDMPYYMST-XEYFSEMKSA-O. The full InChI is InChI=1S/C49H91NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,45-46H,6-13,15,17-19,21,23-44H2,1-5H3/p+1/b16-14+,22-20+.

What are the key properties of [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 807.27 g/mol, XLogP of 13.25, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-nonadecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134772049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).