2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

C18H23N2O2+ — CID 22450759

IUPAC2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESCN(CCO)c1ccc(/C=C/c2cc[n+](CCO)cc2)cc1
InChIInChI=1S/C18H23N2O2/c1-19(12-14-21)18-6-4-16(5-7-18)2-3-17-8-10-20(11-9-17)13-15-22/h2-11,21-22H,12-15H2,1H3/q+1
InChIKeyXSUWDULTFUYMCY-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol

2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 22450759) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
PubChem CID22450759
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESCN(CCO)c1ccc(/C=C/c2cc[n+](CCO)cc2)cc1
InChIInChI=1S/C18H23N2O2/c1-19(12-14-21)18-6-4-16(5-7-18)2-3-17-8-10-20(11-9-17)13-15-22/h2-11,21-22H,12-15H2,1H3/q+1
InChIKeyXSUWDULTFUYMCY-UHFFFAOYSA-N
XLogP1.57
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (CID 22450759) is 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is CN(CCO)c1ccc(/C=C/c2cc[n+](CCO)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is XSUWDULTFUYMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O2/c1-19(12-14-21)18-6-4-16(5-7-18)2-3-17-8-10-20(11-9-17)13-15-22/h2-11,21-22H,12-15H2,1H3/q+1.
What are the key properties of 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 299.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 22450759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).