1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide

C18H15Br2NO — CID 45046795

IUPAC1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc(Br)cc2)c2ccccc12.[Br-]
InChIInChI=1S/C18H15BrNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyFDFGLJYCZNAGGZ-UHFFFAOYSA-M
MW421.13 g/mol
LogP1.09
Rot. Bonds3

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

1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide (PubChem CID 45046795) has the molecular formula C18H15Br2NO and a molecular weight of 421.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide
PubChem CID45046795
Molecular FormulaC18H15Br2NO
Molecular Weight421.13 g/mol
Exact Mass418.95
IUPAC Name1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc(Br)cc2)c2ccccc12.[Br-]
InChIInChI=1S/C18H15BrNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyFDFGLJYCZNAGGZ-UHFFFAOYSA-M
XLogP1.09
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide (CID 45046795) is 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide is Cc1cc[n+](CC(=O)c2ccc(Br)cc2)c2ccccc12.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide?
The InChIKey is FDFGLJYCZNAGGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrNO.BrH/c1-13-10-11-20(17-5-3-2-4-16(13)17)12-18(21)14-6-8-15(19)9-7-14;/h2-11H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone bromide has a molecular weight of 421.13 g/mol, XLogP of 1.09, 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-(4-methylquinolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 45046795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).