[(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H111N2O6P — CID 138253233

About [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138253233) has the molecular formula C57H111N2O6P and a molecular weight of 951.50 g/mol. Its IUPAC name is [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138253233
• Molecular Formula: C57H111N2O6P
• Molecular Weight: 951.50 g/mol
• Exact Mass: 950.82
• IUPAC Name: [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,40,42,48,50,55-56,60H,6-30,32,34-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/b33-31-,42-40+,50-48+
• InChIKey: RKRBPAOOHAILRD-KTEBPQCISA-N
• XLogP: 16.35
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.50
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138253233) is [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RKRBPAOOHAILRD-KTEBPQCISA-N. The full InChI is InChI=1S/C57H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,40,42,48,50,55-56,60H,6-30,32,34-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/b33-31-,42-40+,50-48+.

What are the key properties of [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 951.50 g/mol, XLogP of 16.35, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138253233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).