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

C32H36Br2N4 — CID 11331136

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

4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 11331136) has the molecular formula C32H36Br2N4 and a molecular weight of 636.48 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

• Compound Name: 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
• PubChem CID: 11331136
• Molecular Formula: C32H36Br2N4
• Molecular Weight: 636.48 g/mol
• Exact Mass: 634.13
• IUPAC Name: 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
• SMILES: [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1
• InChI: InChI=1S/C32H36N4.2BrH/c1-2-16-35(15-1)31-11-19-33(20-12-31)25-27-7-5-9-29(23-27)30-10-6-8-28(24-30)26-34-21-13-32(14-22-34)36-17-3-4-18-36;;/h5-14,19-24H,1-4,15-18,25-26H2;2*1H/q+2;;/p-2
• InChIKey: AVSVIYAWNUUMNJ-UHFFFAOYSA-L
• XLogP: -0.77
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	-0.77
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-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide?

The IUPAC name of 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide (CID 11331136) is 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide.

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

The canonical SMILES for 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1.

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

The InChIKey is AVSVIYAWNUUMNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H36N4.2BrH/c1-2-16-35(15-1)31-11-19-33(20-12-31)25-27-7-5-9-29(23-27)30-10-6-8-28(24-30)26-34-21-13-32(14-22-34)36-17-3-4-18-36;;/h5-14,19-24H,1-4,15-18,25-26H2;2*1H/q+2;;/p-2.

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

4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 636.48 g/mol, XLogP of -0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 11331136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).