1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide

C19H18BrNO2 — CID 16681820

IUPAC1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1.[Br-]
InChIInChI=1S/C19H18NO2.BrH/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyJUFILXHRURZDHX-UHFFFAOYSA-M
MW372.26 g/mol
LogP0.33
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide

1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide (PubChem CID 16681820) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide
PubChem CID16681820
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1.[Br-]
InChIInChI=1S/C19H18NO2.BrH/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyJUFILXHRURZDHX-UHFFFAOYSA-M
XLogP0.33
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide (CID 16681820) is 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide?
The InChIKey is JUFILXHRURZDHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18NO2.BrH/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16;/h3-12H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide?
1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide has a molecular weight of 372.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1-methylisoquinolin-2-ium-2-yl)ethanone bromide is sourced from PubChem (CID 16681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).