ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide

C17H18BrNO3 — CID 52984178

IUPACethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(C)cc2)cc1.[Br-]
InChIInChI=1S/C17H18NO3.BrH/c1-3-21-17(20)15-8-10-18(11-9-15)12-16(19)14-6-4-13(2)5-7-14;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQXPREDIMFXOAGZ-UHFFFAOYSA-M
MW364.24 g/mol
LogP-0.65
Rot. Bonds5

About ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide

ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide (PubChem CID 52984178) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
PubChem CID52984178
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Nameethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(C)cc2)cc1.[Br-]
InChIInChI=1S/C17H18NO3.BrH/c1-3-21-17(20)15-8-10-18(11-9-15)12-16(19)14-6-4-13(2)5-7-14;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQXPREDIMFXOAGZ-UHFFFAOYSA-M
XLogP-0.65
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide (CID 52984178) is ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide is CCOC(=O)c1cc[n+](CC(=O)c2ccc(C)cc2)cc1.[Br-].
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
The InChIKey is QXPREDIMFXOAGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18NO3.BrH/c1-3-21-17(20)15-8-10-18(11-9-15)12-16(19)14-6-4-13(2)5-7-14;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide?
ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide has a molecular weight of 364.24 g/mol, XLogP of -0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide is sourced from PubChem (CID 52984178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).