ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide

C27H28Br2N2O3 — CID 173235751

About ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide

ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide (PubChem CID 173235751) has the molecular formula C27H28Br2N2O3 and a molecular weight of 588.34 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide.

Molecular Properties

• Compound Name: ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide
• PubChem CID: 173235751
• Molecular Formula: C27H28Br2N2O3
• Molecular Weight: 588.34 g/mol
• Exact Mass: 586.05
• IUPAC Name: ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide
• SMILES: Br.CCOC(=O)N1C(C)=CC(c2cc[n+](CC(=O)c3ccc4ccccc4c3)cc2)C=C1C.[Br-]
• InChI: InChI=1S/C27H27N2O3.2BrH/c1-4-32-27(31)29-19(2)15-25(16-20(29)3)22-11-13-28(14-12-22)18-26(30)24-10-9-21-7-5-6-8-23(21)17-24;;/h5-17,25H,4,18H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: WJGAJYHZTUGFLX-UHFFFAOYSA-M
• XLogP: 2.96
• TPSA: 50.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.34
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide?

The IUPAC name of ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide (CID 173235751) is ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide.

What is the SMILES notation for ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide?

The canonical SMILES for ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide is Br.CCOC(=O)N1C(C)=CC(c2cc[n+](CC(=O)c3ccc4ccccc4c3)cc2)C=C1C.[Br-].

What is the InChIKey of ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide?

The InChIKey is WJGAJYHZTUGFLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2O3.2BrH/c1-4-32-27(31)29-19(2)15-25(16-20(29)3)22-11-13-28(14-12-22)18-26(30)24-10-9-21-7-5-6-8-23(21)17-24;;/h5-17,25H,4,18H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide?

ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide has a molecular weight of 588.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,6-dimethyl-4-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]-4H-pyridine-1-carboxylate;bromide;hydrobromide is sourced from PubChem (CID 173235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).