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

C55H96NO7+ — CID 134736434

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

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134736434) has the molecular formula C55H96NO7+ and a molecular weight of 883.37 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134736434
• Molecular Formula: C55H96NO7+
• Molecular Weight: 883.37 g/mol
• Exact Mass: 882.72
• IUPAC Name: [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H95NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,29,31,33,35,51-52H,6-8,10,12,14,16,18,20,22,24-28,30,32,34,36-50H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+,31-29+,35-33+
• InChIKey: HSOFQMQASVJQEN-XAVHAUDISA-O
• XLogP: 14.70
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.37
LogP ≤ 5	14.70
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,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium (CID 134736434) is [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium.

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

The canonical SMILES for [1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is HSOFQMQASVJQEN-XAVHAUDISA-O. The full InChI is InChI=1S/C55H95NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-54(58)63-51(49-61-48-47-52(55(59)60)56(3,4)5)50-62-53(57)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,23,29,31,33,35,51-52H,6-8,10,12,14,16,18,20,22,24-28,30,32,34,36-50H2,1-5H3/p+1/b11-9+,15-13+,19-17+,23-21+,31-29+,35-33+.

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

[1-carboxy-3-[3-[(7E,9E,11E,13E,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 883.37 g/mol, XLogP of 14.70, 45 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,15E,17E)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-2-pentacosanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134736434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).