bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate

C46H58Br2N6O7 — CID 139063276

About bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate

bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate (PubChem CID 139063276) has the molecular formula C46H58Br2N6O7 and a molecular weight of 966.81 g/mol. Its IUPAC name is bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate.

Molecular Properties

• Compound Name: bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
• PubChem CID: 139063276
• Molecular Formula: C46H58Br2N6O7
• Molecular Weight: 966.81 g/mol
• Exact Mass: 964.27
• IUPAC Name: bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
• SMILES: COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1.COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1.O.[Br-].[Br-]
• InChI: InChI=1S/2C23H27N3O3.2BrH.H2O/c2*1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;;;/h2*2-5,8-11H,6-7,12-17H2,1H3;2*1H;1H2
• InChIKey: VBIQWLCTHKGAGV-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 140.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	966.81
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate?

The IUPAC name of bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate (CID 139063276) is bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate.

What is the SMILES notation for bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate?

The canonical SMILES for bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate is COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1.COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1.O.[Br-].[Br-].

What is the InChIKey of bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate?

The InChIKey is VBIQWLCTHKGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27N3O3.2BrH.H2O/c2*1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;;;/h2*2-5,8-11H,6-7,12-17H2,1H3;2*1H;1H2.

What are the key properties of bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate?

bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate has a molecular weight of 966.81 g/mol, XLogP of -3.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate is sourced from PubChem (CID 139063276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).