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

C18H21N5O4S — CID 169220632

IUPAC3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(C#N)cn2)c(O)c1
InChIInChI=1S/C18H21N5O4S/c1-2-8-23(9-3-10-28(25,26)27)15-5-6-16(17(24)11-15)21-22-18-7-4-14(12-19)13-20-18/h4-7,11,13,24H,2-3,8-10H2,1H3,(H,25,26,27)/b22-21+
InChIKeyYJRLVESWOCHQLB-QURGRASLSA-N
MW403.46 g/mol
LogP3.57
Rot. Bonds9

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

3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid (PubChem CID 169220632) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
PubChem CID169220632
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(C#N)cn2)c(O)c1
InChIInChI=1S/C18H21N5O4S/c1-2-8-23(9-3-10-28(25,26)27)15-5-6-16(17(24)11-15)21-22-18-7-4-14(12-19)13-20-18/h4-7,11,13,24H,2-3,8-10H2,1H3,(H,25,26,27)/b22-21+
InChIKeyYJRLVESWOCHQLB-QURGRASLSA-N
XLogP3.57
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;ethanesulfonic acid
CID 164616584
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;naphthalene-1,5-disulfonic acid
CID 164622177
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;naphthalene-2-sulfonic acid
CID 164624948

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid (CID 169220632) is 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid is CCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(C#N)cn2)c(O)c1.
What is the InChIKey of 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
The InChIKey is YJRLVESWOCHQLB-QURGRASLSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-2-8-23(9-3-10-28(25,26)27)15-5-6-16(17(24)11-15)21-22-18-7-4-14(12-19)13-20-18/h4-7,11,13,24H,2-3,8-10H2,1H3,(H,25,26,27)/b22-21+.
What are the key properties of 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid?
3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid has a molecular weight of 403.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyano-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonic acid is sourced from PubChem (CID 169220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).