2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide

C18H16BrNO — CID 2847730

IUPAC2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-6-8-16(9-7-14)18(20)13-19-11-10-15-4-2-3-5-17(15)12-19;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyMRHSNFCWTREBKB-UHFFFAOYSA-M
MW342.24 g/mol
LogP0.32
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide

2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide (PubChem CID 2847730) has the molecular formula C18H16BrNO and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide
PubChem CID2847730
Molecular FormulaC18H16BrNO
Molecular Weight342.24 g/mol
Exact Mass341.04
IUPAC Name2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C18H16NO.BrH/c1-14-6-8-16(9-7-14)18(20)13-19-11-10-15-4-2-3-5-17(15)12-19;/h2-12H,13H2,1H3;1H/q+1;/p-1
InChIKeyMRHSNFCWTREBKB-UHFFFAOYSA-M
XLogP0.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide (CID 2847730) is 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide?
The InChIKey is MRHSNFCWTREBKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16NO.BrH/c1-14-6-8-16(9-7-14)18(20)13-19-11-10-15-4-2-3-5-17(15)12-19;/h2-12H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide?
2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide has a molecular weight of 342.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 2847730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).