2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C58H104NO8+ — CID 164504570

About 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164504570) has the molecular formula C58H104NO8+ and a molecular weight of 943.47 g/mol. Its IUPAC name is 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164504570
• Molecular Formula: C58H104NO8+
• Molecular Weight: 943.47 g/mol
• Exact Mass: 942.78
• IUPAC Name: 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C58H103NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-56(61)67-54(53-66-58(57(62)63)64-51-50-59(3,4)5)52-65-55(60)48-46-44-42-40-38-36-34-32-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,54,58H,6-7,9,11-13,15,17-19,21,23-24,27,30-53H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,29-28-
• InChIKey: ZOGIRTKNVAFXEV-XBICCEFJSA-O
• XLogP: 15.68
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.47
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164504570) is 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZOGIRTKNVAFXEV-XBICCEFJSA-O. The full InChI is InChI=1S/C58H103NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-56(61)67-54(53-66-58(57(62)63)64-51-50-59(3,4)5)52-65-55(60)48-46-44-42-40-38-36-34-32-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,54,58H,6-7,9,11-13,15,17-19,21,23-24,27,30-53H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,29-28-.

What are the key properties of 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 943.47 g/mol, XLogP of 15.68, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-icosanoyloxy-2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164504570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).