1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride

C14H13Cl3NO+ — CID 126958639

IUPAC1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
SMILESCc1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)cc1.Cl
InChIInChI=1S/C14H12Cl2NO.ClH/c1-10-4-6-17(7-5-10)9-14(18)12-3-2-11(15)8-13(12)16;/h2-8H,9H2,1H3;1H/q+1;
InChIKeyKDFNQLWEIMWAGN-UHFFFAOYSA-N
MW317.62 g/mol
LogP3.89
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride

1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride (PubChem CID 126958639) has the molecular formula C14H13Cl3NO+ and a molecular weight of 317.62 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
PubChem CID126958639
Molecular FormulaC14H13Cl3NO+
Molecular Weight317.62 g/mol
Exact Mass316.01
IUPAC Name1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
SMILESCc1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)cc1.Cl
InChIInChI=1S/C14H12Cl2NO.ClH/c1-10-4-6-17(7-5-10)9-14(18)12-3-2-11(15)8-13(12)16;/h2-8H,9H2,1H3;1H/q+1;
InChIKeyKDFNQLWEIMWAGN-UHFFFAOYSA-N
XLogP3.89
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.62
LogP ≤ 53.89
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-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 45123596
N-(2,5-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 4624473
2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone
CID 170860165
1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 21078935
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 114978828
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride (CID 126958639) is 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride is Cc1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)cc1.Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride?
The InChIKey is KDFNQLWEIMWAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2NO.ClH/c1-10-4-6-17(7-5-10)9-14(18)12-3-2-11(15)8-13(12)16;/h2-8H,9H2,1H3;1H/q+1;.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride?
1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride has a molecular weight of 317.62 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 126958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).