3-{dimethyl[3-(2-methylprop-2-enamido)propyl]azaniumyl}propane-1-sulfonate

• ChemBase ID: 148625
• Molecular Formular: C12H24N2O4S
• Molecular Mass: 292.39496
• Monoisotopic Mass: 292.14567826
• SMILES: CC(=C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• Canonical SMILES: CC(=C)C(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C12H24N2O4S/c1-11(2)12(15)13-7-5-8-14(3,4)9-6-10-19(16,17)18/h1,5-10H2,2-4H3,(H-,13,15,16,17,18)
• InChIKey: OIETYYKGJGVJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{dimethyl[3-(2-methylprop-2-enamido)propyl]azaniumyl}propane-1-sulfonate
• IUPAC Traditional name: 3-{dimethyl[3-(2-methylprop-2-enamido)propyl]ammonio}propane-1-sulfonate
• Synonyms: [3-(Methacryloylamino)propyl]dimethyl(3-sulfopropyl)ammonium hydroxide inner salt; [3-(甲基丙烯酰氨基)丙基]二甲基(3-硫代丙基)氢氧化铵 内盐

Database IDs

• CAS Number: 5205-95-8
• EC Number: 226-003-9
• MDL Number: MFCD00080642
• PubChem SID: 24870881; 162242800
• PubChem CID: 78883

CALCULATED PROPERTIES

• Acid pKa: -0.8121654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6347947
• LogD (pH = 7.4): -2.6346514
• Log P: -3.7009704
• Molar Refractivity: 85.5955 cm^3
• Polarizability: 29.826252 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Linear Formula: H2C=C(CH3)CONHCH2CH2CH2N(CH3)2(CH2)3SO3

DETAILS

Sigma Aldrich - 473170

Packaging
50 g in poly bottle