[(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H125N2O6P — CID 138169121

About [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138169121) has the molecular formula C63H125N2O6P and a molecular weight of 1037.67 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138169121
• Molecular Formula: C63H125N2O6P
• Molecular Weight: 1037.67 g/mol
• Exact Mass: 1036.93
• IUPAC Name: [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H125N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-27-25-23-21-19-17-15-13-11-9-7-2/h46,48,54,56,61-62,66H,6-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b48-46+,56-54+
• InChIKey: HJNLOSTWOBCTCU-UCNCTEDSSA-N
• XLogP: 18.92
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.67
LogP ≤ 5	18.92
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)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138169121) is [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HJNLOSTWOBCTCU-UCNCTEDSSA-N. The full InChI is InChI=1S/C63H125N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-63(67)64-61(60-71-72(68,69)70-59-58-65(3,4)5)62(66)56-54-52-50-48-46-44-42-40-38-27-25-23-21-19-17-15-13-11-9-7-2/h46,48,54,56,61-62,66H,6-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b48-46+,56-54+.

What are the key properties of [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1037.67 g/mol, XLogP of 18.92, 59 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-(tritriacontanoylamino)pentacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).