2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C49H92N2O6P+ — CID 164507838

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507838) has the molecular formula C49H92N2O6P+ and a molecular weight of 836.26 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507838
• Molecular Formula: C49H92N2O6P+
• Molecular Weight: 836.26 g/mol
• Exact Mass: 835.67
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-51(3,4)5)50-49(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,33,35,40,42,47-48,52H,6-8,10,12-14,16,18-20,22-27,29-32,34,36-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/p+1/b11-9-,17-15-,28-21-,35-33-,42-40+
• InChIKey: ZUSRIJJGOJAYLU-QDOKYMMXSA-O
• XLogP: 13.42
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.26
LogP ≤ 5	13.42
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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164507838) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZUSRIJJGOJAYLU-QDOKYMMXSA-O. The full InChI is InChI=1S/C49H91N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-51(3,4)5)50-49(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,33,35,40,42,47-48,52H,6-8,10,12-14,16,18-20,22-27,29-32,34,36-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/p+1/b11-9-,17-15-,28-21-,35-33-,42-40+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 836.26 g/mol, XLogP of 13.42, 42 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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).