ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide

C23H21BrN2O4 — CID 23724325

IUPACethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C23H20N2O4.BrH/c1-2-29-23(28)19-9-6-14-25(15-19)16-21(26)17-10-12-20(13-11-17)24-22(27)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H
InChIKeyNHLWJMOHVOUREM-UHFFFAOYSA-N
MW469.34 g/mol
LogP0.29
Rot. Bonds7

About ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide

ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 23724325) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Nameethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
PubChem CID23724325
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Nameethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide
SMILESCCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.[Br-]
InChIInChI=1S/C23H20N2O4.BrH/c1-2-29-23(28)19-9-6-14-25(15-19)16-21(26)17-10-12-20(13-11-17)24-22(27)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H
InChIKeyNHLWJMOHVOUREM-UHFFFAOYSA-N
XLogP0.29
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The IUPAC name of ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide (CID 23724325) is ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide is CCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.[Br-].
What is the InChIKey of ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
The InChIKey is NHLWJMOHVOUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4.BrH/c1-2-29-23(28)19-9-6-14-25(15-19)16-21(26)17-10-12-20(13-11-17)24-22(27)18-7-4-3-5-8-18;/h3-15H,2,16H2,1H3;1H.
What are the key properties of ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide?
ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 469.34 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 23724325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).