sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide

C46H47N6NaO5S — CID 160908223

About sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide

sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide (PubChem CID 160908223) has the molecular formula C46H47N6NaO5S and a molecular weight of 818.98 g/mol. Its IUPAC name is sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
• PubChem CID: 160908223
• Molecular Formula: C46H47N6NaO5S
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.32
• IUPAC Name: sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
• SMILES: C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.[Na+].[OH-]
• InChI: InChI=1S/C25H21N3O3S.C19H17N3O.2CH4.Na.H2O/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-22(2)16-5-3-13(4-6-16)15-9-17-18(14-7-8-23-12-14)11-21-19(17)20-10-15;;;;/h3-17H,1-2H3;3-12H,1-2H3,(H,20,21);2*1H4;;1H2/q;;;;+1;/p-1
• InChIKey: SQKQVRFAMQBCTN-UHFFFAOYSA-M
• XLogP: 9.11
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?

The IUPAC name of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide (CID 160908223) is sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide.

What is the SMILES notation for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?

The canonical SMILES for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide is C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccoc2)cn3SOOc2ccccc2)cc1.[Na+].[OH-].

What is the InChIKey of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?

The InChIKey is SQKQVRFAMQBCTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N3O3S.C19H17N3O.2CH4.Na.H2O/c1-27(2)21-10-8-18(9-11-21)20-14-23-24(19-12-13-29-17-19)16-28(25(23)26-15-20)32-31-30-22-6-4-3-5-7-22;1-22(2)16-5-3-13(4-6-16)15-9-17-18(14-7-8-23-12-14)11-21-19(17)20-10-15;;;;/h3-17H,1-2H3;3-12H,1-2H3,(H,20,21);2*1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?

sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide has a molecular weight of 818.98 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[3-(furan-3-yl)-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide is sourced from PubChem (CID 160908223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).