sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate

C26H22N3NaO5S — CID 135713844

About sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate

sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 135713844) has the molecular formula C26H22N3NaO5S and a molecular weight of 511.54 g/mol. Its IUPAC name is sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 135713844
• Molecular Formula: C26H22N3NaO5S
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.12
• IUPAC Name: sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate
• SMILES: Cc1cc(NC(C)C(=O)c2ccccc2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1O.[Na+]
• InChI: InChI=1S/C26H23N3O5S.Na/c1-16-14-19(27-17(2)25(30)18-8-4-3-5-9-18)12-13-22(16)28-29-23-15-24(35(32,33)34)20-10-6-7-11-21(20)26(23)31;/h3-15,17,27,31H,1-2H3,(H,32,33,34);/q;+1/p-1/b29-28+
• InChIKey: GRKSWZDNEISBDS-IRWWKPKRSA-M
• XLogP: 2.86
• TPSA: 131.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate (CID 135713844) is sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate is Cc1cc(NC(C)C(=O)c2ccccc2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1O.[Na+].

What is the InChIKey of sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate?

The InChIKey is GRKSWZDNEISBDS-IRWWKPKRSA-M. The full InChI is InChI=1S/C26H23N3O5S.Na/c1-16-14-19(27-17(2)25(30)18-8-4-3-5-9-18)12-13-22(16)28-29-23-15-24(35(32,33)34)20-10-6-7-11-21(20)26(23)31;/h3-15,17,27,31H,1-2H3,(H,32,33,34);/q;+1/p-1/b29-28+;.

What are the key properties of sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate?

sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 511.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135713844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).