2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol

C22H28N4OS+2 — CID 59574982

IUPAC2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol
SMILESCn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1
InChIInChI=1S/C22H27N4OS/c1-24-14-15-25(2)22(24)28-18-16-26-12-9-19(10-13-26)7-8-20-5-3-4-6-21(20)23-11-17-27/h3-10,12-15,27H,11,16-18H2,1-2H3/q+1/p+1
InChIKeyRNZSHDKAOMUYAE-UHFFFAOYSA-O
MW396.56 g/mol
LogP2.50
Rot. Bonds9

About 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol

2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol (PubChem CID 59574982) has the molecular formula C22H28N4OS+2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol
PubChem CID59574982
Molecular FormulaC22H28N4OS+2
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol
SMILESCn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1
InChIInChI=1S/C22H27N4OS/c1-24-14-15-25(2)22(24)28-18-16-26-12-9-19(10-13-26)7-8-20-5-3-4-6-21(20)23-11-17-27/h3-10,12-15,27H,11,16-18H2,1-2H3/q+1/p+1
InChIKeyRNZSHDKAOMUYAE-UHFFFAOYSA-O
XLogP2.50
TPSA44.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]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-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol?
The IUPAC name of 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol (CID 59574982) is 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol.
What is the SMILES notation for 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol?
The canonical SMILES for 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol is Cn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.
What is the InChIKey of 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol?
The InChIKey is RNZSHDKAOMUYAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N4OS/c1-24-14-15-25(2)22(24)28-18-16-26-12-9-19(10-13-26)7-8-20-5-3-4-6-21(20)23-11-17-27/h3-10,12-15,27H,11,16-18H2,1-2H3/q+1/p+1.
What are the key properties of 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol?
2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol has a molecular weight of 396.56 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol is sourced from PubChem (CID 59574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).