(3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione

C27H28BrN3O2+2 — CID 6968746

About (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione (PubChem CID 6968746) has the molecular formula C27H28BrN3O2+2 and a molecular weight of 506.44 g/mol. Its IUPAC name is (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione
• PubChem CID: 6968746
• Molecular Formula: C27H28BrN3O2+2
• Molecular Weight: 506.44 g/mol
• Exact Mass: 505.14
• IUPAC Name: (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H]([NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1
• InChI: InChI=1S/C27H26BrN3O2/c28-22-12-7-13-23(18-22)31-25(32)19-24(27(31)33)29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24,26H,14-17,19H2/p+2/t24-/m1/s1
• InChIKey: GTVCTKSEZAHBGP-XMMPIXPASA-P
• XLogP: 1.65
• TPSA: 46.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione (CID 6968746) is (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc(Br)c1.

What is the InChIKey of (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione?

The InChIKey is GTVCTKSEZAHBGP-XMMPIXPASA-P. The full InChI is InChI=1S/C27H26BrN3O2/c28-22-12-7-13-23(18-22)31-25(32)19-24(27(31)33)29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24,26H,14-17,19H2/p+2/t24-/m1/s1.

What are the key properties of (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione?

(3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione has a molecular weight of 506.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6968746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).