3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C41H54N4O8 — CID 146240127

About 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 146240127) has the molecular formula C41H54N4O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 146240127
• Molecular Formula: C41H54N4O8
• Molecular Weight: 730.90 g/mol
• Exact Mass: 730.39
• IUPAC Name: 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: COCCCCCCCCNC(=O)CCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
• InChI: InChI=1S/C41H54N4O8/c1-44(2)30-13-16-33-36(27-30)52-37-28-31(45(3)4)14-17-34(37)41(33)35-26-29(12-15-32(35)40(48)53-41)39(47)43-20-23-51-25-24-50-22-18-38(46)42-19-10-8-6-7-9-11-21-49-5/h12-17,26-28H,6-11,18-25H2,1-5H3,(H,42,46)(H,43,47)
• InChIKey: NAXQMJXRJVZNQO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.90
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 146240127) is 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

What is the SMILES notation for 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The canonical SMILES for 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is COCCCCCCCCNC(=O)CCOCCOCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.

What is the InChIKey of 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The InChIKey is NAXQMJXRJVZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N4O8/c1-44(2)30-13-16-33-36(27-30)52-37-28-31(45(3)4)14-17-34(37)41(33)35-26-29(12-15-32(35)40(48)53-41)39(47)43-20-23-51-25-24-50-22-18-38(46)42-19-10-8-6-7-9-11-21-49-5/h12-17,26-28H,6-11,18-25H2,1-5H3,(H,42,46)(H,43,47).

What are the key properties of 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 730.90 g/mol, XLogP of 5.64, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 146240127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).