N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

C33H42N6O6S — CID 136617435

About N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide

N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (PubChem CID 136617435) has the molecular formula C33H42N6O6S and a molecular weight of 650.80 g/mol. Its IUPAC name is N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• PubChem CID: 136617435
• Molecular Formula: C33H42N6O6S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
• SMILES: CCc1cc(-c2ccn(C)n2)c(O)cc1OCCCCC(C)(C)CNC(=O)c1ccc(/N=N/Cc2ccccc2S(O)(O)O)nc1
• InChI: InChI=1S/C33H42N6O6S/c1-5-23-18-26(27-14-16-39(4)38-27)28(40)19-29(23)45-17-9-8-15-33(2,3)22-35-32(41)25-12-13-31(34-20-25)37-36-21-24-10-6-7-11-30(24)46(42,43)44/h6-7,10-14,16,18-20,40,42-44H,5,8-9,15,17,21-22H2,1-4H3,(H,35,41)/b37-36+
• InChIKey: VRKPORDSYKHPGK-BSRQYYOTSA-N
• XLogP: 7.62
• TPSA: 174.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The IUPAC name of N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide (CID 136617435) is N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is CCc1cc(-c2ccn(C)n2)c(O)cc1OCCCCC(C)(C)CNC(=O)c1ccc(/N=N/Cc2ccccc2S(O)(O)O)nc1.

What is the InChIKey of N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

The InChIKey is VRKPORDSYKHPGK-BSRQYYOTSA-N. The full InChI is InChI=1S/C33H42N6O6S/c1-5-23-18-26(27-14-16-39(4)38-27)28(40)19-29(23)45-17-9-8-15-33(2,3)22-35-32(41)25-12-13-31(34-20-25)37-36-21-24-10-6-7-11-30(24)46(42,43)44/h6-7,10-14,16,18-20,40,42-44H,5,8-9,15,17,21-22H2,1-4H3,(H,35,41)/b37-36+.

What are the key properties of N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide?

N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide has a molecular weight of 650.80 g/mol, XLogP of 7.62, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-ethyl-5-hydroxy-4-(1-methylpyrazol-3-yl)phenoxy]-2,2-dimethylhexyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide is sourced from PubChem (CID 136617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).