3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide

C36H49BrF2N2O3Si — CID 22252104

About 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide

3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide (PubChem CID 22252104) has the molecular formula C36H49BrF2N2O3Si and a molecular weight of 703.78 g/mol. Its IUPAC name is 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide.

Molecular Properties

• Compound Name: 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
• PubChem CID: 22252104
• Molecular Formula: C36H49BrF2N2O3Si
• Molecular Weight: 703.78 g/mol
• Exact Mass: 702.27
• IUPAC Name: 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCC[N+](C)(C)C)cc1)c1ccc(F)cc1.[Br-]
• InChI: InChI=1S/C36H49F2N2O3Si.BrH/c1-36(2,3)44(7,8)43-33(26-10-14-28(37)15-11-26)23-22-32-34(39(35(32)41)30-18-16-29(38)17-19-30)27-12-20-31(21-13-27)42-25-9-24-40(4,5)6;/h10-21,32-34H,9,22-25H2,1-8H3;1H/q+1;/p-1
• InChIKey: LUCIFJDOVDYYBW-UHFFFAOYSA-M
• XLogP: 5.69
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The IUPAC name of 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide (CID 22252104) is 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide.

What is the SMILES notation for 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The canonical SMILES for 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide is CC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCC[N+](C)(C)C)cc1)c1ccc(F)cc1.[Br-].

What is the InChIKey of 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

The InChIKey is LUCIFJDOVDYYBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H49F2N2O3Si.BrH/c1-36(2,3)44(7,8)43-33(26-10-14-28(37)15-11-26)23-22-32-34(39(35(32)41)30-18-16-29(38)17-19-30)27-12-20-31(21-13-27)42-25-9-24-40(4,5)6;/h10-21,32-34H,9,22-25H2,1-8H3;1H/q+1;/p-1.

What are the key properties of 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide?

3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide has a molecular weight of 703.78 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide is sourced from PubChem (CID 22252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).