4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid

C34H48N4O11S3 — CID 21245758

About 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid

4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid (PubChem CID 21245758) has the molecular formula C34H48N4O11S3 and a molecular weight of 784.98 g/mol. Its IUPAC name is 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid
• PubChem CID: 21245758
• Molecular Formula: C34H48N4O11S3
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.25
• IUPAC Name: 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccccc1N1CCN(CCCN2C(=O)CN(C(c3ccccc3)c3ccccc3)CC2=O)CC1
• InChI: InChI=1S/C31H36N4O2.3CH4O3S/c1-25-11-8-9-16-28(25)33-21-19-32(20-22-33)17-10-18-35-29(36)23-34(24-30(35)37)31(26-12-4-2-5-13-26)27-14-6-3-7-15-27;3*1-5(2,3)4/h2-9,11-16,31H,10,17-24H2,1H3;3*1H3,(H,2,3,4)
• InChIKey: ZNFXPKLIRVLYDF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 210.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid?

The IUPAC name of 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid (CID 21245758) is 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid.

What is the SMILES notation for 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid?

The canonical SMILES for 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccccc1N1CCN(CCCN2C(=O)CN(C(c3ccccc3)c3ccccc3)CC2=O)CC1.

What is the InChIKey of 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid?

The InChIKey is ZNFXPKLIRVLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2.3CH4O3S/c1-25-11-8-9-16-28(25)33-21-19-32(20-22-33)17-10-18-35-29(36)23-34(24-30(35)37)31(26-12-4-2-5-13-26)27-14-6-3-7-15-27;3*1-5(2,3)4/h2-9,11-16,31H,10,17-24H2,1H3;3*1H3,(H,2,3,4).

What are the key properties of 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid?

4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid has a molecular weight of 784.98 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzhydryl-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]piperazine-2,6-dione;methanesulfonic acid is sourced from PubChem (CID 21245758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).