ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide

C20H26I2N2O4 — CID 18527133

About ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide

ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide (PubChem CID 18527133) has the molecular formula C20H26I2N2O4 and a molecular weight of 612.25 g/mol. Its IUPAC name is ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide.

Molecular Properties

• Compound Name: ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
• PubChem CID: 18527133
• Molecular Formula: C20H26I2N2O4
• Molecular Weight: 612.25 g/mol
• Exact Mass: 612.00
• IUPAC Name: ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
• SMILES: CCOC(=O)c1ccc[n+](CCCC[n+]2cccc(C(=O)OCC)c2)c1.[I-].[I-]
• InChI: InChI=1S/C20H26N2O4.2HI/c1-3-25-19(23)17-9-7-13-21(15-17)11-5-6-12-22-14-8-10-18(16-22)20(24)26-4-2;;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: GOHWMYUUDQGVSP-UHFFFAOYSA-L
• XLogP: -3.90
• TPSA: 60.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.25
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide?

The IUPAC name of ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide (CID 18527133) is ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide.

What is the SMILES notation for ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide?

The canonical SMILES for ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide is CCOC(=O)c1ccc[n+](CCCC[n+]2cccc(C(=O)OCC)c2)c1.[I-].[I-].

What is the InChIKey of ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide?

The InChIKey is GOHWMYUUDQGVSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26N2O4.2HI/c1-3-25-19(23)17-9-7-13-21(15-17)11-5-6-12-22-14-8-10-18(16-22)20(24)26-4-2;;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide?

ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide has a molecular weight of 612.25 g/mol, XLogP of -3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide is sourced from PubChem (CID 18527133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).