[(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H95N2O6P — CID 134720332

About [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134720332) has the molecular formula C48H95N2O6P and a molecular weight of 827.27 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134720332
• Molecular Formula: C48H95N2O6P
• Molecular Weight: 827.27 g/mol
• Exact Mass: 826.69
• IUPAC Name: [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h31,33,39,41,46-47,51H,6-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b33-31+,41-39+/t46-,47+/m0/s1
• InChIKey: BBWZIRMJWOQDPV-VFMYPKSTSA-N
• XLogP: 13.07
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.27
LogP ≤ 5	13.07
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 [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134720332) is [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BBWZIRMJWOQDPV-VFMYPKSTSA-N. The full InChI is InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h31,33,39,41,46-47,51H,6-30,32,34-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b33-31+,41-39+/t46-,47+/m0/s1.

What are the key properties of [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 827.27 g/mol, XLogP of 13.07, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8E)-3-hydroxy-2-(tetracosanoylamino)nonadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134720332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).