2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C63H124N2O6P+ — CID 138264279

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138264279) has the molecular formula C63H124N2O6P+ and a molecular weight of 1036.67 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138264279
• Molecular Formula: C63H124N2O6P+
• Molecular Weight: 1036.67 g/mol
• Exact Mass: 1035.92
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H123N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-25-23-21-19-17-15-13-11-9-7-2/h29-30,46,48,54,56,61-62,66H,6-28,31-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/p+1/b30-29-,48-46+,56-54+
• InChIKey: SSKDHSPIWCJZNT-UAPOAHETSA-O
• XLogP: 19.32
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.67
LogP ≤ 5	19.32
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)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138264279) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SSKDHSPIWCJZNT-UAPOAHETSA-O. The full InChI is InChI=1S/C63H123N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-25-23-21-19-17-15-13-11-9-7-2/h29-30,46,48,54,56,61-62,66H,6-28,31-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/p+1/b30-29-,48-46+,56-54+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1036.67 g/mol, XLogP of 19.32, 58 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)-tetratriacont-19-enoyl]amino]tetracosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138264279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).