6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C28H24N8O7S2 — CID 135608337

About 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135608337) has the molecular formula C28H24N8O7S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135608337
• Molecular Formula: C28H24N8O7S2
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.12
• IUPAC Name: 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O
• InChI: InChI=1S/C28H24N8O7S2/c1-16-12-23(34-35-26-25(45(40,41)42)13-17-4-5-18(29)14-21(17)27(26)37)24(43-2)15-22(16)33-32-19-6-8-20(9-7-19)44(38,39)36-28-30-10-3-11-31-28/h3-15,37H,29H2,1-2H3,(H,30,31,36)(H,40,41,42)/b33-32+,35-34+
• InChIKey: PBHFFVYHKWZTFI-VPHDGDOJSA-N
• XLogP: 6.11
• TPSA: 231.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135608337) is 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.

What is the InChIKey of 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is PBHFFVYHKWZTFI-VPHDGDOJSA-N. The full InChI is InChI=1S/C28H24N8O7S2/c1-16-12-23(34-35-26-25(45(40,41)42)13-17-4-5-18(29)14-21(17)27(26)37)24(43-2)15-22(16)33-32-19-6-8-20(9-7-19)44(38,39)36-28-30-10-3-11-31-28/h3-15,37H,29H2,1-2H3,(H,30,31,36)(H,40,41,42)/b33-32+,35-34+.

What are the key properties of 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?

6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 648.68 g/mol, XLogP of 6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).