1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

C19H19BrNO2+ — CID 126958290

IUPAC1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)C[n+]2cccc3cc(C)ccc32)c1
InChIInChI=1S/C19H18NO2.BrH/c1-14-8-9-18-15(11-14)6-4-10-20(18)13-19(21)16-5-3-7-17(12-16)22-2;/h3-12H,13H2,1-2H3;1H/q+1;
InChIKeyAVMZPTIRPVFAIS-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.91
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide

1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958290) has the molecular formula C19H19BrNO2+ and a molecular weight of 373.27 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126958290
Molecular FormulaC19H19BrNO2+
Molecular Weight373.27 g/mol
Exact Mass372.06
IUPAC Name1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)C[n+]2cccc3cc(C)ccc32)c1
InChIInChI=1S/C19H18NO2.BrH/c1-14-8-9-18-15(11-14)6-4-10-20(18)13-19(21)16-5-3-7-17(12-16)22-2;/h3-12H,13H2,1-2H3;1H/q+1;
InChIKeyAVMZPTIRPVFAIS-UHFFFAOYSA-N
XLogP3.91
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.91
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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Related Compounds

1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide (CID 126958290) is 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is Br.COc1cccc(C(=O)C[n+]2cccc3cc(C)ccc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is AVMZPTIRPVFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO2.BrH/c1-14-8-9-18-15(11-14)6-4-10-20(18)13-19(21)16-5-3-7-17(12-16)22-2;/h3-12H,13H2,1-2H3;1H/q+1;.
What are the key properties of 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide?
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 373.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).