1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide

C16H17BrClNO — CID 2846985

IUPAC1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCc1cc(C)c[n+](C(C)C(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C16H17ClNO.BrH/c1-11-8-12(2)10-18(9-11)13(3)16(19)14-4-6-15(17)7-5-14;/h4-10,13H,1-3H3;1H/q+1;/p-1
InChIKeyILMFFUNTWBZQDI-UHFFFAOYSA-M
MW354.68 g/mol
LogP0.69
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide

1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide (PubChem CID 2846985) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide
PubChem CID2846985
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide
SMILESCc1cc(C)c[n+](C(C)C(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIInChI=1S/C16H17ClNO.BrH/c1-11-8-12(2)10-18(9-11)13(3)16(19)14-4-6-15(17)7-5-14;/h4-10,13H,1-3H3;1H/q+1;/p-1
InChIKeyILMFFUNTWBZQDI-UHFFFAOYSA-M
XLogP0.69
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 50.69
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 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide (CID 2846985) is 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide is Cc1cc(C)c[n+](C(C)C(=O)c2ccc(Cl)cc2)c1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide?
The InChIKey is ILMFFUNTWBZQDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17ClNO.BrH/c1-11-8-12(2)10-18(9-11)13(3)16(19)14-4-6-15(17)7-5-14;/h4-10,13H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide?
1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide has a molecular weight of 354.68 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3,5-dimethylpyridin-1-ium-1-yl)propan-1-one bromide is sourced from PubChem (CID 2846985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).