[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]trimethylazanium iodide

• ChemBase ID: 85424
• Molecular Formular: C12H15IN2O2
• Molecular Mass: 346.16417
• Monoisotopic Mass: 346.01782573
• SMILES: N1(C(=O)c2ccccc2C1=O)C[N+](C)(C)C.[I-]
• Canonical SMILES: O=C1N(C[N+](C)(C)C)C(=O)c2c1cccc2.[I-]
• InChI: InChI=1S/C12H15N2O2.HI/c1-14(2,3)8-13-11(15)9-6-4-5-7-10(9)12(13)16;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: APUDQRYZXNQBIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]trimethylazanium iodide
• IUPAC Traditional name: [(1,3-dioxoisoindol-2-yl)methyl]trimethylazanium iodide
• Synonyms: 2-[(1,1,1-trimethylammonio)methyl]isoindoline-1,3-dione iodide

Database IDs

• MDL Number: MFCD00832543
• PubChem SID: 162072540
• PubChem CID: 2795367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.116492
• LogD (pH = 7.4): -3.116492
• Log P: -3.116492
• Molar Refractivity: 72.9537 cm^3
• Polarizability: 22.967558 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true