2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol

C16H21N4O2+ — CID 135182893

IUPAC2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
SMILESC[n+]1ccccc1/N=N/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C16H21N4O2/c1-19-9-3-2-4-16(19)18-17-14-5-7-15(8-6-14)20(10-12-21)11-13-22/h2-9,21-22H,10-13H2,1H3/q+1
InChIKeyVWPFKDLHHHUWMZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.72
Rot. Bonds7

About 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol (PubChem CID 135182893) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
PubChem CID135182893
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
SMILESC[n+]1ccccc1/N=N/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C16H21N4O2/c1-19-9-3-2-4-16(19)18-17-14-5-7-15(8-6-14)20(10-12-21)11-13-22/h2-9,21-22H,10-13H2,1H3/q+1
InChIKeyVWPFKDLHHHUWMZ-UHFFFAOYSA-N
XLogP1.72
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.72
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol (CID 135182893) is 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol is C[n+]1ccccc1/N=N/c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol?
The InChIKey is VWPFKDLHHHUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4O2/c1-19-9-3-2-4-16(19)18-17-14-5-7-15(8-6-14)20(10-12-21)11-13-22/h2-9,21-22H,10-13H2,1H3/q+1.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol has a molecular weight of 301.37 g/mol, XLogP of 1.72, 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-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 135182893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).