[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C55H93N8O9P — CID 163232805

About [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 163232805) has the molecular formula C55H93N8O9P and a molecular weight of 1041.37 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 163232805
• Molecular Formula: C55H93N8O9P
• Molecular Weight: 1041.37 g/mol
• Exact Mass: 1040.68
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCn1cc(CCc2nnc(-c3ccccc3)nn2)nn1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H93N8O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-38-53(65)69-46-50(72-54(66)39-33-26-24-22-20-18-16-14-12-10-8-6-4-2)47-71-73(67,68)70-44-42-56-52(64)37-31-28-34-43-63-45-49(57-62-63)40-41-51-58-60-55(61-59-51)48-35-29-27-30-36-48/h27,29-30,35-36,45,50H,3-26,28,31-34,37-44,46-47H2,1-2H3,(H,56,64)(H,67,68)
• InChIKey: FDIIGPFWHODVOR-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 219.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 48
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.37
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 163232805) is [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCn1cc(CCc2nnc(-c3ccccc3)nn2)nn1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is FDIIGPFWHODVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H93N8O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-38-53(65)69-46-50(72-54(66)39-33-26-24-22-20-18-16-14-12-10-8-6-4-2)47-71-73(67,68)70-44-42-56-52(64)37-31-28-34-43-63-45-49(57-62-63)40-41-51-58-60-55(61-59-51)48-35-29-27-30-36-48/h27,29-30,35-36,45,50H,3-26,28,31-34,37-44,46-47H2,1-2H3,(H,56,64)(H,67,68).

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1041.37 g/mol, XLogP of 12.54, 48 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[hydroxy-[2-[6-[4-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)ethyl]triazol-1-yl]hexanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 163232805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).