4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid

C19H18N6O3S — CID 3019547

IUPAC4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2)c1N
InChIInChI=1S/C19H18N6O3S/c1-12-11-16(24-22-14-7-9-15(10-8-14)29(26,27)28)18(21)19(17(12)20)25-23-13-5-3-2-4-6-13/h2-11H,20-21H2,1H3,(H,26,27,28)/b24-22+,25-23+
InChIKeyUBXJWEARJLLQGI-BQASJOSNSA-N
MW410.46 g/mol
LogP5.24
Rot. Bonds5

About 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid

4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid (PubChem CID 3019547) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
PubChem CID3019547
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2)c1N
InChIInChI=1S/C19H18N6O3S/c1-12-11-16(24-22-14-7-9-15(10-8-14)29(26,27)28)18(21)19(17(12)20)25-23-13-5-3-2-4-6-13/h2-11H,20-21H2,1H3,(H,26,27,28)/b24-22+,25-23+
InChIKeyUBXJWEARJLLQGI-BQASJOSNSA-N
XLogP5.24
TPSA155.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

CID 131884354
CID 131884354
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6823276
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6335858
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534319
CID 137221161
CID 137221161
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[(4-amino-3-methyl-5-propan-2-ylphenyl)diazenyl]benzenesulfonic acid
CID 87788402
4-[(4-amino-3-tert-butyl-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 87788672
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
dipotassium;4-amino-3-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 102269726
(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6176391

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid (CID 3019547) is 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c(/N=N/c2ccccc2)c1N.
What is the InChIKey of 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is UBXJWEARJLLQGI-BQASJOSNSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-12-11-16(24-22-14-7-9-15(10-8-14)29(26,27)28)18(21)19(17(12)20)25-23-13-5-3-2-4-6-13/h2-11H,20-21H2,1H3,(H,26,27,28)/b24-22+,25-23+.
What are the key properties of 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid?
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 410.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3019547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).