2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride

C21H17ClN2O2 — CID 137221718

IUPAC2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
SMILESC[n+]1c(C=Cc2ccc(O)c3ncccc23)ccc2cccc(O)c21.[Cl-]
InChIInChI=1S/C21H16N2O2.ClH/c1-23-16(11-8-15-4-2-6-19(25)21(15)23)10-7-14-9-12-18(24)20-17(14)5-3-13-22-20;/h2-13,25H,1H3;1H
InChIKeyIKEVODORURHDBF-UHFFFAOYSA-N
MW364.83 g/mol
LogP0.80
Rot. Bonds2

About 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride

2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride (PubChem CID 137221718) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride.

Molecular Properties

Compound Name2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
PubChem CID137221718
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
SMILESC[n+]1c(C=Cc2ccc(O)c3ncccc23)ccc2cccc(O)c21.[Cl-]
InChIInChI=1S/C21H16N2O2.ClH/c1-23-16(11-8-15-4-2-6-19(25)21(15)23)10-7-14-9-12-18(24)20-17(14)5-3-13-22-20;/h2-13,25H,1H3;1H
InChIKeyIKEVODORURHDBF-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'}

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Related Compounds

7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate
CID 135573480
2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 135534385
5-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
CID 137221721
5-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
CID 137221720
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334
CID 174887707
CID 174887707
1,5-bis(8-hydroxyquinolin-5-yl)penta-1,4-dien-3-one
CID 139642586
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
CID 3877232
2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate
CID 5474363
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135483953
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135801356
5-[[(8-hydroxyquinolin-5-yl)methyl-(naphthalen-1-ylmethyl)amino]methyl]quinolin-8-ol
CID 25268547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The IUPAC name of 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride (CID 137221718) is 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride.
What is the SMILES notation for 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The canonical SMILES for 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride is C[n+]1c(C=Cc2ccc(O)c3ncccc23)ccc2cccc(O)c21.[Cl-].
What is the InChIKey of 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
The InChIKey is IKEVODORURHDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.ClH/c1-23-16(11-8-15-4-2-6-19(25)21(15)23)10-7-14-9-12-18(24)20-17(14)5-3-13-22-20;/h2-13,25H,1H3;1H.
What are the key properties of 2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride?
2-[2-(8-hydroxyquinolin-5-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-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride is sourced from PubChem (CID 137221718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).