trimethyl[3-(prop-2-enamido)propyl]azanium chloride

• ChemBase ID: 145643
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C[N+](C)(C)CCCNC(=O)C=C.[Cl-]
• Canonical SMILES: C=CC(=O)NCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H
• InChIKey: OEIXGLMQZVLOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[3-(prop-2-enamido)propyl]azanium chloride
• IUPAC Traditional name: trimethyl[3-(prop-2-enamido)propyl]azanium chloride
• Synonyms: (3-Acrylamidopropyl)trimethylammonium chloride solution; (3-丙烯酰胺丙基)三甲基氯化铵 溶液

Database IDs

• CAS Number: 45021-77-0
• MDL Number: MFCD00274249
• PubChem SID: 162239847; 24868399
• PubChem CID: 170750

CALCULATED PROPERTIES

• Acid pKa: 15.971163
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.134097
• LogD (pH = 7.4): -4.134052
• Log P: -4.134052
• Molar Refractivity: 62.8084 cm^3
• Polarizability: 19.735683 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.11 g/mL at 25 °C
• Refractive Index: n20/D 1.4848

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• Storage Temperature: 2-8°C

Product Information

• Concentration: 75 wt. % in H2O
• Contains: 3,000 ppm monomethyl ether hydroquinone as stabilizer
• Linear Formula: H2C=CHCONH(CH2)3N(CH3)3Cl

DETAILS

Sigma Aldrich - 448281

Packaging
50, 250 mL in poly bottle