1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide

C26H24BrNO — CID 158433478

IUPAC1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc(-c2ccccc2)c2ccccc2c1.[Br-]
InChIInChI=1S/C26H24NO.BrH/c1-19-9-8-10-20(2)25(19)15-23(28)17-27-16-22-13-6-7-14-24(22)26(18-27)21-11-4-3-5-12-21;/h3-14,16,18H,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyHBOCEAKPJPWSIR-UHFFFAOYSA-M
MW446.39 g/mol
LogP2.23
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide

1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide (PubChem CID 158433478) has the molecular formula C26H24BrNO and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
PubChem CID158433478
Molecular FormulaC26H24BrNO
Molecular Weight446.39 g/mol
Exact Mass445.10
IUPAC Name1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc(-c2ccccc2)c2ccccc2c1.[Br-]
InChIInChI=1S/C26H24NO.BrH/c1-19-9-8-10-20(2)25(19)15-23(28)17-27-16-22-13-6-7-14-24(22)26(18-27)21-11-4-3-5-12-21;/h3-14,16,18H,15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyHBOCEAKPJPWSIR-UHFFFAOYSA-M
XLogP2.23
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.23
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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Related Compounds

1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159353810
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
CID 159619482
carbonic acid;1-methylnaphthalene
CID 66808059
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-ethylnaphthalene;1-phenylnaphthalene
CID 173023243
ethyl 2-[3-[3-(2,6-dimethylphenyl)-2-oxopropyl]imidazol-3-ium-1-yl]acetate bromide
CID 160973705
1-[4-(2,3-dimethylphenyl)phenyl]naphthalene
CID 171799142
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
CID 174256313
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
CID 160919560

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide (CID 158433478) is 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide is Cc1cccc(C)c1CC(=O)C[n+]1cc(-c2ccccc2)c2ccccc2c1.[Br-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The InChIKey is HBOCEAKPJPWSIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24NO.BrH/c1-19-9-8-10-20(2)25(19)15-23(28)17-27-16-22-13-6-7-14-24(22)26(18-27)21-11-4-3-5-12-21;/h3-14,16,18H,15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide?
1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide has a molecular weight of 446.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide is sourced from PubChem (CID 158433478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).