2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide

C15H16BrNO — CID 2840993

IUPAC2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESCc1cc(C)c[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C15H16NO.BrH/c1-12-8-13(2)10-16(9-12)11-15(17)14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyCHJZILAEKCWUFI-UHFFFAOYSA-M
MW306.20 g/mol
LogP-0.52
Rot. Bonds3

About 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide

2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide (PubChem CID 2840993) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide
PubChem CID2840993
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide
SMILESCc1cc(C)c[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIInChI=1S/C15H16NO.BrH/c1-12-8-13(2)10-16(9-12)11-15(17)14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
InChIKeyCHJZILAEKCWUFI-UHFFFAOYSA-M
XLogP-0.52
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 5-0.52
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-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide (CID 2840993) is 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide is Cc1cc(C)c[n+](CC(=O)c2ccccc2)c1.[Br-].
What is the InChIKey of 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is CHJZILAEKCWUFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16NO.BrH/c1-12-8-13(2)10-16(9-12)11-15(17)14-6-4-3-5-7-14;/h3-10H,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide?
2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 306.20 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 2840993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).