diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide

• ChemBase ID: 105046
• Molecular Formular: C19H32BrNO2
• Molecular Mass: 386.36688
• Monoisotopic Mass: 385.16164127
• SMILES: [Br-].CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1
• Canonical SMILES: CCC(C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C.[Br-]
• InChI: InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide
• IUPAC Traditional name: diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide
• Synonyms: N,N-Diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)-oxy]ethanammonium bromide; VALETHAMATE BROMIDE; N,N-Diethyl-N-methyl-2-([3-methyl-1-oxo-2-phenylpentyl]oxy)ethanammonium bromide; Valethamate bromide; N,N-Diethyl-N-methyl-2-((3-methyl-2-phenylpentanoyl)oxy)ethanaminium bromide; 二乙基(甲基)(2-(3-甲基-2-苯基戊酰氧基)乙基)溴化铵; 戊沙溴铵

Database IDs

• CAS Number: 90-22-2
• EC Number: 201-977-8
• MDL Number: MFCD00031617
• PubChem SID: 162092238
• PubChem CID: 7010

CALCULATED PROPERTIES

• Log P: 0.045954682
• Molar Refractivity: 103.8897 cm^3
• Polarizability: 36.51026 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.045954682
• LogD (pH = 7.4): 0.045954682

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP7600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; R:22
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C19H32BrNO2

DETAILS

MP Biomedicals - 02158268

(N,N-Diethyl-N-methyl-2-[(3-
methyl-1-oxo-2-phenylpentyl)-
oxy]ethanammonium bromide)