[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]trimethylazanium chloride

• ChemBase ID: 179204
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: C1=CC(=O)N(C1=O)CC[N+](C)(C)C.[Cl-]
• Canonical SMILES: O=C1C=CC(=O)N1CC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H15N2O2.ClH/c1-11(2,3)7-6-10-8(12)4-5-9(10)13;/h4-5H,6-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: KPAWJICOFZTNGY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(2,5-dioxopyrrol-1-yl)ethyl]trimethylazanium chloride
• Synonyms: 2,5-Dihydro-N,N,N-trimethyl-2,5-dioxo-1H-pyrrole-1-ethanaminium Chloride; N-[2-(Trimethylammonium)ethyl]maleimide Chloride

Database IDs

• CAS Number: 69684-10-2
• PubChem SID: 164235114
• PubChem CID: 45040636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.555919
• LogD (pH = 7.4): -4.555919
• Log P: -4.555919
• Molar Refractivity: 62.1808 cm^3
• Polarizability: 19.103092 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 199-203°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T795880

Reacts specifically and rapidly with thiols to form mixed disulfides.