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

IUPAC3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCC[N+](C)(C)C)cc1)c1ccc(F)cc1.[Br-]
InChIInChI=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
InChIKeyLUCIFJDOVDYYBW-UHFFFAOYSA-M
MW703.78 g/mol
LogP5.69
Rot. Bonds13

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 Name3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
PubChem CID22252104
Molecular FormulaC36H49BrF2N2O3Si
Molecular Weight703.78 g/mol
Exact Mass702.27
IUPAC Name3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
SMILESCC(C)(C)[Si](C)(C)OC(CCC1C(=O)N(c2ccc(F)cc2)C1c1ccc(OCCC[N+](C)(C)C)cc1)c1ccc(F)cc1.[Br-]
InChIInChI=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
InChIKeyLUCIFJDOVDYYBW-UHFFFAOYSA-M
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.78
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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).