2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide

C27H40I5N2O5- — CID 160907332

About 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide

2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide (PubChem CID 160907332) has the molecular formula C27H40I5N2O5- and a molecular weight of 1107.15 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide
• PubChem CID: 160907332
• Molecular Formula: C27H40I5N2O5-
• Molecular Weight: 1107.15 g/mol
• Exact Mass: 1106.82
• IUPAC Name: 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide
• SMILES: C.CC.CC.CC(C)N.CC(C)N1C(=O)c2ccccc2C1=O.II.I[I-]I.O=C1OC(=O)c2ccccc21
• InChI: InChI=1S/C11H11NO2.C8H4O3.C3H9N.2C2H6.CH4.I3.I2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2)4;2*1-2;;1-3-2;1-2/h3-7H,1-2H3;1-4H;3H,4H2,1-2H3;2*1-2H3;1H4;;/q;;;;;;-1
• InChIKey: KLMIUBMZEPFORL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.15
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide?

The IUPAC name of 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide (CID 160907332) is 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide.

What is the SMILES notation for 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide?

The canonical SMILES for 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide is C.CC.CC.CC(C)N.CC(C)N1C(=O)c2ccccc2C1=O.II.I[I-]I.O=C1OC(=O)c2ccccc21.

What is the InChIKey of 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide?

The InChIKey is KLMIUBMZEPFORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C8H4O3.C3H9N.2C2H6.CH4.I3.I2/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(12)14;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2)4;2*1-2;;1-3-2;1-2/h3-7H,1-2H3;1-4H;3H,4H2,1-2H3;2*1-2H3;1H4;;/q;;;;;;-1;.

What are the key properties of 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide?

2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide has a molecular weight of 1107.15 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;ethane;methane;molecular iodine;propan-2-amine;2-propan-2-ylisoindole-1,3-dione;triiodide is sourced from PubChem (CID 160907332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).