3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid

C24H27N5O4S — CID 58203249

IUPAC3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)c(C)cc1N
InChIInChI=1S/C24H27N5O4S/c1-16-13-21(17(2)12-20(16)25)28-29-23-14-18(3)22(27-26-19-8-5-4-6-9-19)15-24(23)33-10-7-11-34(30,31)32/h4-6,8-9,12-15H,7,10-11,25H2,1-3H3,(H,30,31,32)/b27-26+,29-28+
InChIKeyAXOXKTIEYWEPJX-ZDXBJJIESA-N
MW481.58 g/mol
LogP6.68
Rot. Bonds9

About 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid

3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid (PubChem CID 58203249) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid
PubChem CID58203249
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)c(C)cc1N
InChIInChI=1S/C24H27N5O4S/c1-16-13-21(17(2)12-20(16)25)28-29-23-14-18(3)22(27-26-19-8-5-4-6-9-19)15-24(23)33-10-7-11-34(30,31)32/h4-6,8-9,12-15H,7,10-11,25H2,1-3H3,(H,30,31,32)/b27-26+,29-28+
InChIKeyAXOXKTIEYWEPJX-ZDXBJJIESA-N
XLogP6.68
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid (CID 58203249) is 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccccc3)cc2OCCCS(=O)(=O)O)c(C)cc1N.
What is the InChIKey of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid?
The InChIKey is AXOXKTIEYWEPJX-ZDXBJJIESA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-16-13-21(17(2)12-20(16)25)28-29-23-14-18(3)22(27-26-19-8-5-4-6-9-19)15-24(23)33-10-7-11-34(30,31)32/h4-6,8-9,12-15H,7,10-11,25H2,1-3H3,(H,30,31,32)/b27-26+,29-28+.
What are the key properties of 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid?
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid has a molecular weight of 481.58 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).