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'}

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Related Compounds

N-[3-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]propyl]-3-sulfanyl-2-(sulfanylmethyl)propanamide
CID 123994587
2-[2-[(E)-2-[4-[benzyl-[2-[2-[N-benzyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 140586791
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[(E)-2-[1-[4-[2-[2-[4-[2-[(E)-2-[4-[carboxylatomethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]acetate
CID 157082799
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
CID 89323987
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970

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).