(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate

C25H44NO8P — CID 67736596

About (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate

(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate (PubChem CID 67736596) has the molecular formula C25H44NO8P and a molecular weight of 517.60 g/mol. Its IUPAC name is (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate.

Molecular Properties

• Compound Name: (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
• PubChem CID: 67736596
• Molecular Formula: C25H44NO8P
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.28
• IUPAC Name: (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate
• SMILES: CC(C)(C)c1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C([O-])[N+](C)(C)C)cc1
• InChI: InChI=1S/C25H44NO8P/c1-25(2,3)20-13-15-21(16-14-20)32-17-11-9-7-8-10-12-18-33-35(30,31)34-22(19-23(27)28)24(29)26(4,5)6/h13-16,22,24H,7-12,17-19H2,1-6H3,(H,27,28)(H,30,31)/t22-,24?/m1/s1
• InChIKey: UGNSBSBTNMNGMU-LETIRJCYSA-N
• XLogP: 4.07
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.07
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': 'het-C-het_not_in_ring', '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 (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The IUPAC name of (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate (CID 67736596) is (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate.

What is the SMILES notation for (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The canonical SMILES for (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate is CC(C)(C)c1ccc(OCCCCCCCCOP(=O)(O)O[C@H](CC(=O)O)C([O-])[N+](C)(C)C)cc1.

What is the InChIKey of (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

The InChIKey is UGNSBSBTNMNGMU-LETIRJCYSA-N. The full InChI is InChI=1S/C25H44NO8P/c1-25(2,3)20-13-15-21(16-14-20)32-17-11-9-7-8-10-12-18-33-35(30,31)34-22(19-23(27)28)24(29)26(4,5)6/h13-16,22,24H,7-12,17-19H2,1-6H3,(H,27,28)(H,30,31)/t22-,24?/m1/s1.

What are the key properties of (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate?

(2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate has a molecular weight of 517.60 g/mol, XLogP of 4.07, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[8-(4-tert-butylphenoxy)octoxy-hydroxyphosphoryl]oxy-4-hydroxy-4-oxo-1-(trimethylazaniumyl)butan-1-olate is sourced from PubChem (CID 67736596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).