bis([2-(2,5-dimethylphenyl)-2-hydroxyethyl](propan-2-yl)azanium) sulfate

• ChemBase ID: 104300
• Molecular Formular: C26H44N2O6S
• Molecular Mass: 512.70236
• Monoisotopic Mass: 512.29200814
• SMILES: CC(C)[NH2+]CC(O)c1cc(C)ccc1C.CC(C)[NH2+]CC(O)c1cc(C)ccc1C.[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].Cc1ccc(c(c1)C(C[NH2+]C(C)C)O)C.Cc1ccc(c(c1)C(C[NH2+]C(C)C)O)C
• InChI: InChI=1S/2C13H21NO.H2O4S/c2*1-9(2)14-8-13(15)12-7-10(3)5-6-11(12)4;1-5(2,3)4/h2*5-7,9,13-15H,8H2,1-4H3;(H2,1,2,3,4)
• InChIKey: IUJPUMNZQBQMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([2-(2,5-dimethylphenyl)-2-hydroxyethyl](propan-2-yl)azanium) sulfate
• IUPAC Traditional name: bis([2-(2,5-dimethylphenyl)-2-hydroxyethyl](isopropyl)azanium) sulfate
• Synonyms: METAPROTERENOL

Database IDs

• CAS Number: 5874-97-5
• EC Number: 227-539-6
• PubChem SID: 162091516
• PubChem CID: 22167

CALCULATED PROPERTIES

• Acid pKa: 14.155456
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.48842594
• LogD (pH = 7.4): 0.5035574
• Log P: 2.7014854
• Molar Refractivity: 75.9332 cm^3
• Polarizability: 25.15872 Å^3
• Polar Surface Area: 36.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light

DETAILS

MP Biomedicals - 02155372

Hemisulfate Salt