1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide

C20H20BrNO2 — CID 24746931

IUPAC1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1.[Br-]
InChIInChI=1S/C20H20NO2.BrH/c1-3-23-18-9-7-16(8-10-18)20(22)14-21-12-4-5-17-13-15(2)6-11-19(17)21;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1
InChIKeyGFOIERVICUXVPN-UHFFFAOYSA-M
MW386.29 g/mol
LogP0.72
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide

1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide (PubChem CID 24746931) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
PubChem CID24746931
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCCOc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1.[Br-]
InChIInChI=1S/C20H20NO2.BrH/c1-3-23-18-9-7-16(8-10-18)20(22)14-21-12-4-5-17-13-15(2)6-11-19(17)21;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1
InChIKeyGFOIERVICUXVPN-UHFFFAOYSA-M
XLogP0.72
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide (CID 24746931) is 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide is CCOc1ccc(C(=O)C[n+]2cccc3cc(C)ccc32)cc1.[Br-].
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
The InChIKey is GFOIERVICUXVPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20NO2.BrH/c1-3-23-18-9-7-16(8-10-18)20(22)14-21-12-4-5-17-13-15(2)6-11-19(17)21;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide?
1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide has a molecular weight of 386.29 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 24746931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).