N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide

C38H48ClN3O5 — CID 139208903

About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide (PubChem CID 139208903) has the molecular formula C38H48ClN3O5 and a molecular weight of 662.27 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
• PubChem CID: 139208903
• Molecular Formula: C38H48ClN3O5
• Molecular Weight: 662.27 g/mol
• Exact Mass: 661.33
• IUPAC Name: N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
• SMILES: CN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc21
• InChI: InChI=1S/C38H48ClN3O5/c1-37(2)33-24-27(41(3)4)12-15-30(33)38(31-16-13-28(42(5)6)25-34(31)37)32-23-26(11-14-29(32)36(44)47-38)35(43)40-18-20-46-22-21-45-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H,40,43)
• InChIKey: SRCUKBJUHGRPTA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.27
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide?

The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide (CID 139208903) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide.

What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide?

The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide is CN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc21.

What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide?

The InChIKey is SRCUKBJUHGRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O5/c1-37(2)33-24-27(41(3)4)12-15-30(33)38(31-16-13-28(42(5)6)25-34(31)37)32-23-26(11-14-29(32)36(44)47-38)35(43)40-18-20-46-22-21-45-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H,40,43).

What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide?

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide has a molecular weight of 662.27 g/mol, XLogP of 6.48, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide is sourced from PubChem (CID 139208903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).