2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide

C36H44ClN3O6 — CID 135278090

About 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide

2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide (PubChem CID 135278090) has the molecular formula C36H44ClN3O6 and a molecular weight of 650.22 g/mol. Its IUPAC name is 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
• PubChem CID: 135278090
• Molecular Formula: C36H44ClN3O6
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.29
• IUPAC Name: 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(CC(=O)NCCOCCOCCCCCCCl)cc21
• InChI: InChI=1S/C36H44ClN3O6/c1-39(2)26-10-13-29-32(23-26)45-33-24-27(40(3)4)11-14-30(33)36(29)31-21-25(9-12-28(31)35(42)46-36)22-34(41)38-16-18-44-20-19-43-17-8-6-5-7-15-37/h9-14,21,23-24H,5-8,15-20,22H2,1-4H3,(H,38,41)
• InChIKey: DKUQEPQSRSDOIU-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.22
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?

The IUPAC name of 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide (CID 135278090) is 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(CC(=O)NCCOCCOCCCCCCCl)cc21.

What is the InChIKey of 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?

The InChIKey is DKUQEPQSRSDOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN3O6/c1-39(2)26-10-13-29-32(23-26)45-33-24-27(40(3)4)11-14-30(33)36(29)31-21-25(9-12-28(31)35(42)46-36)22-34(41)38-16-18-44-20-19-43-17-8-6-5-7-15-37/h9-14,21,23-24H,5-8,15-20,22H2,1-4H3,(H,38,41).

What are the key properties of 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide?

2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide has a molecular weight of 650.22 g/mol, XLogP of 5.88, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 135278090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).