4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid

C20H27N3O2S — CID 89267555

IUPAC4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ccc(S(=O)O)cc2)cc1
InChIInChI=1S/C20H27N3O2S/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)26(24)25/h7-14H,3-6,15-16H2,1-2H3,(H,24,25)/b22-21+
InChIKeyCGAYCZOUIRYMLW-QURGRASLSA-N
MW373.52 g/mol
LogP6.09
Rot. Bonds10

About 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid

4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid (PubChem CID 89267555) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
PubChem CID89267555
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ccc(S(=O)O)cc2)cc1
InChIInChI=1S/C20H27N3O2S/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)26(24)25/h7-14H,3-6,15-16H2,1-2H3,(H,24,25)/b22-21+
InChIKeyCGAYCZOUIRYMLW-QURGRASLSA-N
XLogP6.09
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(dipropylamino)benzenesulfinic acid
CID 155424665
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
4-(diethylamino)benzenesulfinic acid
CID 68861817
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
4-[N-butyl-4-(1,3,4-thiadiazol-2-yldiazenyl)anilino]butan-1-ol
CID 102506410
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
CID 169054225
N-[4-[[4-[butyl(hexyl)amino]phenyl]diazenyl]phenyl]-4-dodecylbenzamide
CID 71322289
4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dihexylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline
CID 160810467
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid?
The IUPAC name of 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid (CID 89267555) is 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid.
What is the SMILES notation for 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid?
The canonical SMILES for 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid is CCCCN(CCCC)c1ccc(/N=N/c2ccc(S(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid?
The InChIKey is CGAYCZOUIRYMLW-QURGRASLSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)26(24)25/h7-14H,3-6,15-16H2,1-2H3,(H,24,25)/b22-21+.
What are the key properties of 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid?
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid has a molecular weight of 373.52 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid is sourced from PubChem (CID 89267555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).