2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide

C28H38Br2N2O2 — CID 3078959

About 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide

2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide (PubChem CID 3078959) has the molecular formula C28H38Br2N2O2 and a molecular weight of 594.43 g/mol. Its IUPAC name is 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide.

Molecular Properties

• Compound Name: 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide
• PubChem CID: 3078959
• Molecular Formula: C28H38Br2N2O2
• Molecular Weight: 594.43 g/mol
• Exact Mass: 592.13
• IUPAC Name: 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide
• SMILES: CC1CCC[N+]1(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+]3(C)CCCC3C)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C28H38N2O2.2BrH/c1-21-7-5-17-29(21,3)19-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)20-30(4)18-6-8-22(30)2;;/h9-16,21-22H,5-8,17-20H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: GAEDBMWCVYSYET-UHFFFAOYSA-L
• XLogP: -1.02
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.43
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide?

The IUPAC name of 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide (CID 3078959) is 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide.

What is the SMILES notation for 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide?

The canonical SMILES for 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide is CC1CCC[N+]1(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+]3(C)CCCC3C)cc2)cc1.[Br-].[Br-].

What is the InChIKey of 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide?

The InChIKey is GAEDBMWCVYSYET-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H38N2O2.2BrH/c1-21-7-5-17-29(21,3)19-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)20-30(4)18-6-8-22(30)2;;/h9-16,21-22H,5-8,17-20H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide?

2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide has a molecular weight of 594.43 g/mol, XLogP of -1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone dibromide is sourced from PubChem (CID 3078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).