2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C52H102N2O6P+ — CID 138206454

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138206454) has the molecular formula C52H102N2O6P+ and a molecular weight of 882.37 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138206454
• Molecular Formula: C52H102N2O6P+
• Molecular Weight: 882.37 g/mol
• Exact Mass: 881.75
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h17,19,35,37,43,45,50-51,55H,6-16,18,20-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b19-17-,37-35+,45-43+
• InChIKey: LVHCNAZJIDEGEO-GURZDULXSA-O
• XLogP: 15.03
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.37
LogP ≤ 5	15.03
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-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138206454) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LVHCNAZJIDEGEO-GURZDULXSA-O. The full InChI is InChI=1S/C52H101N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-31-21-19-17-15-13-11-9-7-2/h17,19,35,37,43,45,50-51,55H,6-16,18,20-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/p+1/b19-17-,37-35+,45-43+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 882.37 g/mol, XLogP of 15.03, 47 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138206454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).