2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol

C15H19N4O2+ — CID 136785700

IUPAC2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2ccc[nH+]c2)cc1
InChIInChI=1S/C15H18N4O2/c20-10-8-19(9-11-21)15-5-3-13(4-6-15)17-18-14-2-1-7-16-12-14/h1-7,12,20-21H,8-11H2/p+1/b18-17+
InChIKeyHTXSQVJHHJVRGG-ISLYRVAYSA-O
MW287.34 g/mol
LogP1.71
Rot. Bonds7

About 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol

2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol (PubChem CID 136785700) has the molecular formula C15H19N4O2+ and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol
PubChem CID136785700
Molecular FormulaC15H19N4O2+
Molecular Weight287.34 g/mol
Exact Mass287.15
IUPAC Name2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol
SMILESOCCN(CCO)c1ccc(/N=N/c2ccc[nH+]c2)cc1
InChIInChI=1S/C15H18N4O2/c20-10-8-19(9-11-21)15-5-3-13(4-6-15)17-18-14-2-1-7-16-12-14/h1-7,12,20-21H,8-11H2/p+1/b18-17+
InChIKeyHTXSQVJHHJVRGG-ISLYRVAYSA-O
XLogP1.71
TPSA82.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol (CID 136785700) is 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol is OCCN(CCO)c1ccc(/N=N/c2ccc[nH+]c2)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol?
The InChIKey is HTXSQVJHHJVRGG-ISLYRVAYSA-O. The full InChI is InChI=1S/C15H18N4O2/c20-10-8-19(9-11-21)15-5-3-13(4-6-15)17-18-14-2-1-7-16-12-14/h1-7,12,20-21H,8-11H2/p+1/b18-17+.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol has a molecular weight of 287.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol is sourced from PubChem (CID 136785700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).