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

C19H25N2O3+ — CID 129246766

IUPAC2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESOCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCO)cc1
InChIInChI=1S/C19H25N2O3/c22-14-11-20-10-2-1-3-18(20)7-4-17-5-8-19(9-6-17)21(12-15-23)13-16-24/h1-10,22-24H,11-16H2/q+1
InChIKeyFQCTWKJJSNTSLA-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.93
Rot. Bonds9

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

2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 129246766) has the molecular formula C19H25N2O3+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
PubChem CID129246766
Molecular FormulaC19H25N2O3+
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
SMILESOCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCO)cc1
InChIInChI=1S/C19H25N2O3/c22-14-11-20-10-2-1-3-18(20)7-4-17-5-8-19(9-6-17)21(12-15-23)13-16-24/h1-10,22-24H,11-16H2/q+1
InChIKeyFQCTWKJJSNTSLA-UHFFFAOYSA-N
XLogP0.93
TPSA67.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol (CID 129246766) is 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCO)cc1.
What is the InChIKey of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is FQCTWKJJSNTSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O3/c22-14-11-20-10-2-1-3-18(20)7-4-17-5-8-19(9-6-17)21(12-15-23)13-16-24/h1-10,22-24H,11-16H2/q+1.
What are the key properties of 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol?
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 329.42 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 129246766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).