1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one

C19H21N2O+ — CID 159619482

IUPAC1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc2ccccc2n1C
InChIInChI=1S/C19H21N2O/c1-14-7-6-8-15(2)18(14)11-17(22)13-21-12-16-9-4-5-10-19(16)20(21)3/h4-10,12H,11,13H2,1-3H3/q+1
InChIKeyPLEKRFAMZGVQMX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.89
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one

1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one (PubChem CID 159619482) has the molecular formula C19H21N2O+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
PubChem CID159619482
Molecular FormulaC19H21N2O+
Molecular Weight293.39 g/mol
Exact Mass293.16
IUPAC Name1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc2ccccc2n1C
InChIInChI=1S/C19H21N2O/c1-14-7-6-8-15(2)18(14)11-17(22)13-21-12-16-9-4-5-10-19(16)20(21)3/h4-10,12H,11,13H2,1-3H3/q+1
InChIKeyPLEKRFAMZGVQMX-UHFFFAOYSA-N
XLogP2.89
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.89
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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Related Compounds

1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
CID 158433478
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159447069
1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159353810
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one (CID 159619482) is 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one is Cc1cccc(C)c1CC(=O)C[n+]1cc2ccccc2n1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one?
The InChIKey is PLEKRFAMZGVQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O/c1-14-7-6-8-15(2)18(14)11-17(22)13-21-12-16-9-4-5-10-19(16)20(21)3/h4-10,12H,11,13H2,1-3H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one?
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one has a molecular weight of 293.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one is sourced from PubChem (CID 159619482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).