1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide

C28H44Br2N4O2 — CID 10009158

About 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide

1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide (PubChem CID 10009158) has the molecular formula C28H44Br2N4O2 and a molecular weight of 628.49 g/mol. Its IUPAC name is 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide.

Molecular Properties

• Compound Name: 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
• PubChem CID: 10009158
• Molecular Formula: C28H44Br2N4O2
• Molecular Weight: 628.49 g/mol
• Exact Mass: 626.18
• IUPAC Name: 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
• SMILES: CCN(CC)C(=O)c1ccc[n+](CCCCCCCC[n+]2cccc(C(=O)N(CC)CC)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C28H44N4O2.2BrH/c1-5-31(6-2)27(33)25-17-15-21-29(23-25)19-13-11-9-10-12-14-20-30-22-16-18-26(24-30)28(34)32(7-3)8-4;;/h15-18,21-24H,5-14,19-20H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: NKQGBVGWRGBFJB-UHFFFAOYSA-L
• XLogP: -1.73
• TPSA: 48.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide?

The IUPAC name of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide (CID 10009158) is 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide.

What is the SMILES notation for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide?

The canonical SMILES for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide is CCN(CC)C(=O)c1ccc[n+](CCCCCCCC[n+]2cccc(C(=O)N(CC)CC)c2)c1.[Br-].[Br-].

What is the InChIKey of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide?

The InChIKey is NKQGBVGWRGBFJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H44N4O2.2BrH/c1-5-31(6-2)27(33)25-17-15-21-29(23-25)19-13-11-9-10-12-14-20-30-22-16-18-26(24-30)28(34)32(7-3)8-4;;/h15-18,21-24H,5-14,19-20H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide?

1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide has a molecular weight of 628.49 g/mol, XLogP of -1.73, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide is sourced from PubChem (CID 10009158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).