4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol

C21H17N2O+ — CID 3877232

IUPAC4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
SMILESC[n+]1ccc(C=Cc2ccnc3c(O)cccc23)c2ccccc21
InChIInChI=1S/C21H16N2O/c1-23-14-12-16(17-5-2-3-7-19(17)23)10-9-15-11-13-22-21-18(15)6-4-8-20(21)24/h2-14H,1H3/p+1
InChIKeyBMRAQNLODAALCM-UHFFFAOYSA-O
MW313.38 g/mol
LogP4.09
Rot. Bonds2

About 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol

4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol (PubChem CID 3877232) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol.

Molecular Properties

Compound Name4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
PubChem CID3877232
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
SMILESC[n+]1ccc(C=Cc2ccnc3c(O)cccc23)c2ccccc21
InChIInChI=1S/C21H16N2O/c1-23-14-12-16(17-5-2-3-7-19(17)23)10-9-15-11-13-22-21-18(15)6-4-8-20(21)24/h2-14H,1H3/p+1
InChIKeyBMRAQNLODAALCM-UHFFFAOYSA-O
XLogP4.09
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
5-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
CID 137221721
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
5-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
CID 137221720
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
CID 54608217
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 137221718
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
CID 174887707
CID 174887707
6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride
CID 134111041

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol?
The IUPAC name of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol (CID 3877232) is 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol.
What is the SMILES notation for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol?
The canonical SMILES for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol is C[n+]1ccc(C=Cc2ccnc3c(O)cccc23)c2ccccc21.
What is the InChIKey of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol?
The InChIKey is BMRAQNLODAALCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N2O/c1-23-14-12-16(17-5-2-3-7-19(17)23)10-9-15-11-13-22-21-18(15)6-4-8-20(21)24/h2-14H,1H3/p+1.
What are the key properties of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol?
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol has a molecular weight of 313.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol is sourced from PubChem (CID 3877232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).