2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate

C20H28N2O5S2 — CID 140556773

IUPAC2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCS)cc2)cc1
InChIInChI=1S/C19H24N2O2S.CH4O3S/c22-14-11-21(12-15-23)19-5-3-17(4-6-19)1-2-18-7-9-20(10-8-18)13-16-24;1-5(2,3)4/h1-10,22-23H,11-16H2;1H3,(H,2,3,4)
InChIKeyCUYRBOKQWBXTRK-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.03
Rot. Bonds9

About 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate

2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate (PubChem CID 140556773) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
PubChem CID140556773
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Name2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCS)cc2)cc1
InChIInChI=1S/C19H24N2O2S.CH4O3S/c22-14-11-21(12-15-23)19-5-3-17(4-6-19)1-2-18-7-9-20(10-8-18)13-16-24;1-5(2,3)4/h1-10,22-23H,11-16H2;1H3,(H,2,3,4)
InChIKeyCUYRBOKQWBXTRK-UHFFFAOYSA-N
XLogP1.03
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

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
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
CID 23787086
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
CID 88596526
2-[4-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 88913748
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate (CID 140556773) is 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate is CS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCS)cc2)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate?
The InChIKey is CUYRBOKQWBXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.CH4O3S/c22-14-11-21(12-15-23)19-5-3-17(4-6-19)1-2-18-7-9-20(10-8-18)13-16-24;1-5(2,3)4/h1-10,22-23H,11-16H2;1H3,(H,2,3,4).
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate?
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate has a molecular weight of 440.59 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate is sourced from PubChem (CID 140556773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).