2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride

C21H17ClN2O2 — CID 135534385

IUPAC2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
SMILESC[n+]1c(/C=C/c2ccc3cccc(O)c3n2)ccc2cccc(O)c21.[Cl-]
InChIInChI=1S/C21H16N2O2.ClH/c1-23-17(12-9-15-5-3-7-19(25)21(15)23)13-11-16-10-8-14-4-2-6-18(24)20(14)22-16;/h2-13,25H,1H3;1H
InChIKeyUIXHTUBOYXRSEB-UHFFFAOYSA-N
MW364.83 g/mol
LogP0.80
Rot. Bonds2

About 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride

2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride (PubChem CID 135534385) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride.

Molecular Properties

Compound Name2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
PubChem CID135534385
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
SMILESC[n+]1c(/C=C/c2ccc3cccc(O)c3n2)ccc2cccc(O)c21.[Cl-]
InChIInChI=1S/C21H16N2O2.ClH/c1-23-17(12-9-15-5-3-7-19(25)21(15)23)13-11-16-10-8-14-4-2-6-18(24)20(14)22-16;/h2-13,25H,1H3;1H
InChIKeyUIXHTUBOYXRSEB-UHFFFAOYSA-N
XLogP0.80
TPSA57.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride 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-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The IUPAC name of 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride (CID 135534385) is 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride.
What is the SMILES notation for 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The canonical SMILES for 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride is C[n+]1c(/C=C/c2ccc3cccc(O)c3n2)ccc2cccc(O)c21.[Cl-].
What is the InChIKey of 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The InChIKey is UIXHTUBOYXRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.ClH/c1-23-17(12-9-15-5-3-7-19(25)21(15)23)13-11-16-10-8-14-4-2-6-18(24)20(14)22-16;/h2-13,25H,1H3;1H.
What are the key properties of 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride has a molecular weight of 364.83 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride is sourced from PubChem (CID 135534385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).