2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H37NO7Si4 — CID 20750486

About 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 20750486) has the molecular formula C21H37NO7Si4 and a molecular weight of 527.87 g/mol. Its IUPAC name is 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 20750486
• Molecular Formula: C21H37NO7Si4
• Molecular Weight: 527.87 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)O[Si](C)(C)C
• InChI: InChI=1S/C21H37NO7Si4/c1-30(2,3)27-32(7,8)29-33(9,28-31(4,5)6)14-10-13-22-19(23)17-12-11-16(21(25)26)15-18(17)20(22)24/h11-12,15H,10,13-14H2,1-9H3,(H,25,26)
• InChIKey: SJILZTKUVFYEBE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 20750486) is 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid is C[Si](C)(C)O[Si](C)(C)O[Si](C)(CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O)O[Si](C)(C)C.

What is the InChIKey of 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is SJILZTKUVFYEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7Si4/c1-30(2,3)27-32(7,8)29-33(9,28-31(4,5)6)14-10-13-22-19(23)17-12-11-16(21(25)26)15-18(17)20(22)24/h11-12,15H,10,13-14H2,1-9H3,(H,25,26).

What are the key properties of 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 527.87 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 20750486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).