2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol

C18H25N2O2S+ — CID 145332250

IUPAC2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
SMILESCS.OCCN(CCO)c1ccc(/C=C/c2cc[nH+]cc2)cc1
InChIInChI=1S/C17H20N2O2.CH4S/c20-13-11-19(12-14-21)17-5-3-15(4-6-17)1-2-16-7-9-18-10-8-16;1-2/h1-10,20-21H,11-14H2;2H,1H3/p+1/b2-1+;
InChIKeyJZFOXDMNECSWBG-TYYBGVCCSA-O
MW333.48 g/mol
LogP2.01
Rot. Bonds7

About 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol

2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol (PubChem CID 145332250) has the molecular formula C18H25N2O2S+ and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
PubChem CID145332250
Molecular FormulaC18H25N2O2S+
Molecular Weight333.48 g/mol
Exact Mass333.16
IUPAC Name2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
SMILESCS.OCCN(CCO)c1ccc(/C=C/c2cc[nH+]cc2)cc1
InChIInChI=1S/C17H20N2O2.CH4S/c20-13-11-19(12-14-21)17-5-3-15(4-6-17)1-2-16-7-9-18-10-8-16;1-2/h1-10,20-21H,11-14H2;2H,1H3/p+1/b2-1+;
InChIKeyJZFOXDMNECSWBG-TYYBGVCCSA-O
XLogP2.01
TPSA57.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.01
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
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-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
N,N-dihexadecyl-4-(3-pyridin-1-ium-4-ylprop-1-enyl)aniline iodide
CID 91533990
4-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium
CID 102059663
2-[N-ethyl-4-[(E)-2-pyrimidin-4-ylethenyl]anilino]ethanol
CID 138670984

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol (CID 145332250) is 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol is CS.OCCN(CCO)c1ccc(/C=C/c2cc[nH+]cc2)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol?
The InChIKey is JZFOXDMNECSWBG-TYYBGVCCSA-O. The full InChI is InChI=1S/C17H20N2O2.CH4S/c20-13-11-19(12-14-21)17-5-3-15(4-6-17)1-2-16-7-9-18-10-8-16;1-2/h1-10,20-21H,11-14H2;2H,1H3/p+1/b2-1+;.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol?
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol has a molecular weight of 333.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol is sourced from PubChem (CID 145332250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).