1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid

C17H21BrN4O4S — CID 135597479

IUPAC1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
SMILESCCCN(c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)C(CC)S(=O)(=O)O
InChIInChI=1S/C17H21BrN4O4S/c1-3-9-22(17(4-2)27(24,25)26)13-6-7-14(15(23)10-13)20-21-16-8-5-12(18)11-19-16/h5-8,10-11,17,23H,3-4,9H2,1-2H3,(H,24,25,26)/b21-20+
InChIKeyHCEAXMULUJPSBO-QZQOTICOSA-N
MW457.35 g/mol
LogP4.81
Rot. Bonds8

About 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid

1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid (PubChem CID 135597479) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
PubChem CID135597479
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Name1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
SMILESCCCN(c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)C(CC)S(=O)(=O)O
InChIInChI=1S/C17H21BrN4O4S/c1-3-9-22(17(4-2)27(24,25)26)13-6-7-14(15(23)10-13)20-21-16-8-5-12(18)11-19-16/h5-8,10-11,17,23H,3-4,9H2,1-2H3,(H,24,25,26)/b21-20+
InChIKeyHCEAXMULUJPSBO-QZQOTICOSA-N
XLogP4.81
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]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

Related Compounds

2-(5-Bromo-2-pyridylazo)-5-(diethylamino)phenol
CID 339622
2-(2-Pyridylazo)-5-dimethylaminophenol
CID 135741596
ERGi-USU-6 (mesylate)
CID 163198555
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;sulfuric acid
CID 164615922
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;hydrochloride
CID 164616673
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;nitric acid
CID 164617591
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid
CID 164621903
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;ethane-1,2-disulfonic acid
CID 164623886
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;hydrobromide
CID 164625058
Benzenesulfonic acid;5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol
CID 164627541
2-(5-Bromo-2-pyridylazo)-5-dimethylaminophenol
CID 135552954
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;ethanesulfonic acid
CID 164616584

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The IUPAC name of 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid (CID 135597479) is 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid is CCCN(c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)C(CC)S(=O)(=O)O.
What is the InChIKey of 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The InChIKey is HCEAXMULUJPSBO-QZQOTICOSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c1-3-9-22(17(4-2)27(24,25)26)13-6-7-14(15(23)10-13)20-21-16-8-5-12(18)11-19-16/h5-8,10-11,17,23H,3-4,9H2,1-2H3,(H,24,25,26)/b21-20+.
What are the key properties of 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid has a molecular weight of 457.35 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid is sourced from PubChem (CID 135597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).