4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H25BrN2O7S — CID 153351805

About 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153351805) has the molecular formula C21H25BrN2O7S and a molecular weight of 529.41 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153351805
• Molecular Formula: C21H25BrN2O7S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.06
• IUPAC Name: 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCCBr)c3C2=O)C(=O)N1
• InChI: InChI=1S/C21H25BrN2O7S/c22-6-7-29-8-9-30-10-11-31-12-13-32-16-3-1-2-14-18(16)21(28)24(20(14)27)15-4-5-17(25)23-19(15)26/h1-3,15H,4-13H2,(H,23,25,26)
• InChIKey: HBBNVGUVCALJME-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153351805) is 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCOCCOCCOCCBr)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HBBNVGUVCALJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O7S/c22-6-7-29-8-9-30-10-11-31-12-13-32-16-3-1-2-14-18(16)21(28)24(20(14)27)15-4-5-17(25)23-19(15)26/h1-3,15H,4-13H2,(H,23,25,26).

What are the key properties of 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 529.41 g/mol, XLogP of 1.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153351805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).