[1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide

C20H30Br2N2O5 — CID 72720591

About [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide

[1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide (PubChem CID 72720591) has the molecular formula C20H30Br2N2O5 and a molecular weight of 538.28 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide.

Molecular Properties

• Compound Name: [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide
• PubChem CID: 72720591
• Molecular Formula: C20H30Br2N2O5
• Molecular Weight: 538.28 g/mol
• Exact Mass: 536.05
• IUPAC Name: [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide
• SMILES: OCc1ccc[n+](CCOCCOCCOCC[n+]2cccc(CO)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C20H30N2O5.2BrH/c23-17-19-3-1-5-21(15-19)7-9-25-11-13-27-14-12-26-10-8-22-6-2-4-20(16-22)18-24;;/h1-6,15-16,23-24H,7-14,17-18H2;2*1H/q+2;;/p-2
• InChIKey: BJOMBAQBIONQNR-UHFFFAOYSA-L
• XLogP: -6.00
• TPSA: 75.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.28
LogP ≤ 5	-6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide?

The IUPAC name of [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide (CID 72720591) is [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide.

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

The canonical SMILES for [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide is OCc1ccc[n+](CCOCCOCCOCC[n+]2cccc(CO)c2)c1.[Br-].[Br-].

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

The InChIKey is BJOMBAQBIONQNR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O5.2BrH/c23-17-19-3-1-5-21(15-19)7-9-25-11-13-27-14-12-26-10-8-22-6-2-4-20(16-22)18-24;;/h1-6,15-16,23-24H,7-14,17-18H2;2*1H/q+2;;/p-2.

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

[1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide has a molecular weight of 538.28 g/mol, XLogP of -6.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-yl]methanol dibromide is sourced from PubChem (CID 72720591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).