2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C22H21N3O6S2 — CID 87280472

IUPAC2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cccc(/C=C/c3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)cc1
InChIInChI=1S/C22H21N3O6S2/c1-25(2)19-14-12-18(13-15-19)23-24-20-8-5-7-17(22(20)33(29,30)31)11-10-16-6-3-4-9-21(16)32(26,27)28/h3-15H,1-2H3,(H,26,27,28)(H,29,30,31)/b11-10+,24-23+
InChIKeyJIRRICXTDYVEIY-MCRSFOJQSA-N
MW487.56 g/mol
LogP4.83
Rot. Bonds7

About 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 87280472) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID87280472
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cccc(/C=C/c3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)cc1
InChIInChI=1S/C22H21N3O6S2/c1-25(2)19-14-12-18(13-15-19)23-24-20-8-5-7-17(22(20)33(29,30)31)11-10-16-6-3-4-9-21(16)32(26,27)28/h3-15H,1-2H3,(H,26,27,28)(H,29,30,31)/b11-10+,24-23+
InChIKeyJIRRICXTDYVEIY-MCRSFOJQSA-N
XLogP4.83
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 87280472) is 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is CN(C)c1ccc(/N=N/c2cccc(/C=C/c3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is JIRRICXTDYVEIY-MCRSFOJQSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-25(2)19-14-12-18(13-15-19)23-24-20-8-5-7-17(22(20)33(29,30)31)11-10-16-6-3-4-9-21(16)32(26,27)28/h3-15H,1-2H3,(H,26,27,28)(H,29,30,31)/b11-10+,24-23+.
What are the key properties of 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 487.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 87280472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).