4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

C28H36Br2N4 — CID 10984774

About 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 10984774) has the molecular formula C28H36Br2N4 and a molecular weight of 588.43 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

• Compound Name: 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
• PubChem CID: 10984774
• Molecular Formula: C28H36Br2N4
• Molecular Weight: 588.43 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
• SMILES: [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1
• InChI: InChI=1S/C28H36N4.2BrH/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32;;/h7-13,18-22H,1-6,14-17,23-24H2;2*1H/q+2;;/p-2
• InChIKey: LJKOONDELOYFSB-UHFFFAOYSA-L
• XLogP: -1.65
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?

The IUPAC name of 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 10984774) is 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.

What is the SMILES notation for 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?

The canonical SMILES for 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1.

What is the InChIKey of 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?

The InChIKey is LJKOONDELOYFSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N4.2BrH/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32;;/h7-13,18-22H,1-6,14-17,23-24H2;2*1H/q+2;;/p-2.

What are the key properties of 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?

4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 588.43 g/mol, XLogP of -1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 10984774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).