2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C58H116N2O6P+ — CID 138153028

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138153028) has the molecular formula C58H116N2O6P+ and a molecular weight of 968.55 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138153028
• Molecular Formula: C58H116N2O6P+
• Molecular Weight: 968.55 g/mol
• Exact Mass: 967.86
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,34,49,51,56-57,61H,6-31,33,35-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b34-32-,51-49+
• InChIKey: FLCUKAZYZKUGBH-DWLZAYRBSA-O
• XLogP: 17.60
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.55
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138153028) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FLCUKAZYZKUGBH-DWLZAYRBSA-O. The full InChI is InChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-57(61)56(55-66-67(63,64)65-54-53-60(3,4)5)59-58(62)52-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,34,49,51,56-57,61H,6-31,33,35-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b34-32-,51-49+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 968.55 g/mol, XLogP of 17.60, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138153028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).