(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione

C22H24IN3O4+2 — CID 7107910

About (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione (PubChem CID 7107910) has the molecular formula C22H24IN3O4+2 and a molecular weight of 521.36 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
• PubChem CID: 7107910
• Molecular Formula: C22H24IN3O4+2
• Molecular Weight: 521.36 g/mol
• Exact Mass: 521.08
• IUPAC Name: (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C22H22IN3O4/c23-16-2-4-17(5-3-16)26-21(27)12-18(22(26)28)25-9-7-24(8-10-25)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2/p+2/t18-/m1/s1
• InChIKey: QPPXQBDTYLQUMB-GOSISDBHSA-P
• XLogP: -0.36
• TPSA: 64.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione (CID 7107910) is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione.

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

The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(I)cc1.

What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione?

The InChIKey is QPPXQBDTYLQUMB-GOSISDBHSA-P. The full InChI is InChI=1S/C22H22IN3O4/c23-16-2-4-17(5-3-16)26-21(27)12-18(22(26)28)25-9-7-24(8-10-25)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2/p+2/t18-/m1/s1.

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

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione has a molecular weight of 521.36 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)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7107910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).