3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide

C20H30Br2N2O3 — CID 72720592

About 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide

3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide (PubChem CID 72720592) has the molecular formula C20H30Br2N2O3 and a molecular weight of 506.28 g/mol. Its IUPAC name is 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
• PubChem CID: 72720592
• Molecular Formula: C20H30Br2N2O3
• Molecular Weight: 506.28 g/mol
• Exact Mass: 504.06
• IUPAC Name: 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
• SMILES: Cc1ccc[n+](CCOCCOCCOCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C20H30N2O3.2BrH/c1-19-5-3-7-21(17-19)9-11-23-13-15-25-16-14-24-12-10-22-8-4-6-20(2)18-22;;/h3-8,17-18H,9-16H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: KRVQRVRUHWYGGA-UHFFFAOYSA-L
• XLogP: -4.36
• TPSA: 35.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.28
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide?

The IUPAC name of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide (CID 72720592) is 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide.

What is the SMILES notation for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide?

The canonical SMILES for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide is Cc1ccc[n+](CCOCCOCCOCC[n+]2cccc(C)c2)c1.[Br-].[Br-].

What is the InChIKey of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide?

The InChIKey is KRVQRVRUHWYGGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O3.2BrH/c1-19-5-3-7-21(17-19)9-11-23-13-15-25-16-14-24-12-10-22-8-4-6-20(2)18-22;;/h3-8,17-18H,9-16H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide?

3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide has a molecular weight of 506.28 g/mol, XLogP of -4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide is sourced from PubChem (CID 72720592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).