(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

C26H28Cl2N4O4+2 — CID 9499051

About (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (PubChem CID 9499051) has the molecular formula C26H28Cl2N4O4+2 and a molecular weight of 531.44 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
• PubChem CID: 9499051
• Molecular Formula: C26H28Cl2N4O4+2
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)C[C@@H]([NH+]2CC[NH+]([C@@H]3CC(=O)N(c4cc(Cl)ccc4C)C3=O)CC2)C1=O
• InChI: InChI=1S/C26H26Cl2N4O4/c1-15-3-5-17(27)11-19(15)31-23(33)13-21(25(31)35)29-7-9-30(10-8-29)22-14-24(34)32(26(22)36)20-12-18(28)6-4-16(20)2/h3-6,11-12,21-22H,7-10,13-14H2,1-2H3/p+2/t21-,22-/m1/s1
• InChIKey: CMFIMYOWZBPWNM-FGZHOGPDSA-P
• XLogP: 0.36
• TPSA: 83.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (CID 9499051) is (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C[C@@H]([NH+]2CC[NH+]([C@@H]3CC(=O)N(c4cc(Cl)ccc4C)C3=O)CC2)C1=O.

What is the InChIKey of (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?

The InChIKey is CMFIMYOWZBPWNM-FGZHOGPDSA-P. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-15-3-5-17(27)11-19(15)31-23(33)13-21(25(31)35)29-7-9-30(10-8-29)22-14-24(34)32(26(22)36)20-12-18(28)6-4-16(20)2/h3-6,11-12,21-22H,7-10,13-14H2,1-2H3/p+2/t21-,22-/m1/s1.

What are the key properties of (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?

(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 531.44 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 9499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).