4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol

C19H18NO2+ — CID 59595288

IUPAC4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESCC[n+]1c(/C=C/c2ccc(O)c(O)c2)ccc2ccccc21
InChIInChI=1S/C19H17NO2/c1-2-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(22)13-14/h3-13,22H,2H2,1H3/p+1
InChIKeyLXCGPHOGFVRKDT-UHFFFAOYSA-O
MW292.36 g/mol
LogP3.73
Rot. Bonds3

About 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol

4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol (PubChem CID 59595288) has the molecular formula C19H18NO2+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
PubChem CID59595288
Molecular FormulaC19H18NO2+
Molecular Weight292.36 g/mol
Exact Mass292.13
IUPAC Name4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
SMILESCC[n+]1c(/C=C/c2ccc(O)c(O)c2)ccc2ccccc21
InChIInChI=1S/C19H17NO2/c1-2-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(22)13-14/h3-13,22H,2H2,1H3/p+1
InChIKeyLXCGPHOGFVRKDT-UHFFFAOYSA-O
XLogP3.73
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol 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

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
CID 6139447
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
1-ethyl-N-(1-ethylpyridin-1-ium-4-yl)-2-[(E)-2-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]ethenyl]quinolin-1-ium-6-amine
CID 6067349
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol (CID 59595288) is 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol is CC[n+]1c(/C=C/c2ccc(O)c(O)c2)ccc2ccccc21.
What is the InChIKey of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol?
The InChIKey is LXCGPHOGFVRKDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO2/c1-2-20-16(11-9-15-5-3-4-6-17(15)20)10-7-14-8-12-18(21)19(22)13-14/h3-13,22H,2H2,1H3/p+1.
What are the key properties of 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol?
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol has a molecular weight of 292.36 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol is sourced from PubChem (CID 59595288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).