5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid

C20H22N4O4S — CID 164621903

IUPAC5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H14N4O.C7H8O3S/c1-17(2)10-6-7-11(12(18)9-10)15-16-13-5-3-4-8-14-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,18H,1-2H3;2-5H,1H3,(H,8,9,10)/b16-15+;
InChIKeyCZTCYBLPTNHMQM-GEEYTBSJSA-N
MW414.49 g/mol
LogP4.51
Rot. Bonds4

About 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid

5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid (PubChem CID 164621903) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid
PubChem CID164621903
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H14N4O.C7H8O3S/c1-17(2)10-6-7-11(12(18)9-10)15-16-13-5-3-4-8-14-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,18H,1-2H3;2-5H,1H3,(H,8,9,10)/b16-15+;
InChIKeyCZTCYBLPTNHMQM-GEEYTBSJSA-N
XLogP4.51
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.51
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'}

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Related Compounds

ERGi-USU-6 (mesylate)
CID 163198555
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;sulfuric acid
CID 164615922
5-(Dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;ethane-1,2-disulfonic acid
CID 164623886
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
3-(Diethylamino)-6-[2-(pyridin-2-yl)hydrazinylidene]cyclohexa-2,4-dien-1-one
CID 112937
2-(5-Bromo-2-pyridylazo)-5-(N-n-propyl-N-3-sulfopropylamino)phenol
CID 133727
2-(5-bromo-2-pyridylazo)-5-(N-propyl-N-sulpho-propylamino)phenol
CID 135597479
2-(2-pyridylazo)-5-[N-n-propyl-N-(3-sulfopropyl)amino]phenol
CID 137224441
5-(Dipropylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenol
CID 135839682

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid?
The IUPAC name of 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid (CID 164621903) is 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid is CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid?
The InChIKey is CZTCYBLPTNHMQM-GEEYTBSJSA-N. The full InChI is InChI=1S/C13H14N4O.C7H8O3S/c1-17(2)10-6-7-11(12(18)9-10)15-16-13-5-3-4-8-14-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,18H,1-2H3;2-5H,1H3,(H,8,9,10)/b16-15+;.
What are the key properties of 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid?
5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid has a molecular weight of 414.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(pyridin-2-yldiazenyl)phenol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 164621903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).