1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

C18H16Br2NO+ — CID 126958166

IUPAC1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrNO.BrH/c1-13-4-9-17-15(11-13)3-2-10-20(17)12-18(21)14-5-7-16(19)8-6-14;/h2-11H,12H2,1H3;1H/q+1;
InChIKeyPPXFRSXZZOIWQZ-UHFFFAOYSA-N
MW422.14 g/mol
LogP4.66
Rot. Bonds3

About 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958166) has the molecular formula C18H16Br2NO+ and a molecular weight of 422.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958166
Molecular FormulaC18H16Br2NO+
Molecular Weight422.14 g/mol
Exact Mass419.96
IUPAC Name1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrNO.BrH/c1-13-4-9-17-15(11-13)3-2-10-20(17)12-18(21)14-5-7-16(19)8-6-14;/h2-11H,12H2,1H3;1H/q+1;
InChIKeyPPXFRSXZZOIWQZ-UHFFFAOYSA-N
XLogP4.66
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
CID 118856709
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (CID 126958166) is 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is Br.Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is PPXFRSXZZOIWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrNO.BrH/c1-13-4-9-17-15(11-13)3-2-10-20(17)12-18(21)14-5-7-16(19)8-6-14;/h2-11H,12H2,1H3;1H/q+1;.
What are the key properties of 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 422.14 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).