[1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium

C56H98NO7+ — CID 134733031

About [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134733031) has the molecular formula C56H98NO7+ and a molecular weight of 897.40 g/mol. Its IUPAC name is [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134733031
• Molecular Formula: C56H98NO7+
• Molecular Weight: 897.40 g/mol
• Exact Mass: 896.73
• IUPAC Name: [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H97NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,30,32,34,36,52-53H,6-8,10,12,14,16,18,20,22,24-29,31,33,35,37-51H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+,32-30+,36-34+
• InChIKey: GNJVWFQFANUULX-BHVQKQKJSA-O
• XLogP: 15.09
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.40
LogP ≤ 5	15.09
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-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134733031) is [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is GNJVWFQFANUULX-BHVQKQKJSA-O. The full InChI is InChI=1S/C56H97NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,30,32,34,36,52-53H,6-8,10,12,14,16,18,20,22,24-29,31,33,35,37-51H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+,32-30+,36-34+.

What are the key properties of [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 897.40 g/mol, XLogP of 15.09, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-hexacosanoyloxy-3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134733031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).