{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]methyl}trimethylazanium iodide

• ChemBase ID: 172483
• Molecular Formular: C14H17IN2O2
• Molecular Mass: 372.20145
• Monoisotopic Mass: 372.03347579
• SMILES: C1=CC(=O)N(C1=O)c1ccc(cc1)C[N+](C)(C)C.[I-]
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: CYQZRTCPSJCHIO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]methyl}trimethylazanium iodide
• IUPAC Traditional name: {[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl}trimethylazanium iodide
• Synonyms: 4-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-N,N,N-trimethyl-benzenemethanaminium Iodide; 4-(N-Maleimido)benzyltrimethylammonium Iodide; MBTA; 4-(N-Maleimido)benzyl-α-trimethylammonium Iodide

Database IDs

• CAS Number: 34696-66-7
• PubChem SID: 164228393
• PubChem CID: 656708

CALCULATED PROPERTIES

• Acid pKa: 15.434337
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.975209
• LogD (pH = 7.4): -2.9752083
• Log P: -2.9752083
• Molar Refractivity: 82.482 cm^3
• Polarizability: 26.804527 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Water
• Apperance: Yellow Solid
• Melting Point: 204-205°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M135000

A charged sulfhydryl reactive reagent.

REFERENCES

• Karlin, A., et al.: J. Mol. Biol. , 61, 175 (1971)