bis(2,2-dimethylpropan-1-aminium) sulfate

• ChemBase ID: 91076
• Molecular Formular: C10H28N2O4S
• Molecular Mass: 272.40532
• Monoisotopic Mass: 272.17697839
• SMILES: [NH3+]CC(C)(C)C.S(=O)(=O)([O-])[O-].[NH3+]CC(C)(C)C
• Canonical SMILES: [O-]S(=O)(=O)[O-].[NH3+]CC(C)(C)C.[NH3+]CC(C)(C)C
• InChI: InChI=1S/2C5H13N.H2O4S/c2*1-5(2,3)4-6;1-5(2,3)4/h2*4,6H2,1-3H3;(H2,1,2,3,4)
• InChIKey: OWMCBELCZNYNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2-dimethylpropan-1-aminium) sulfate
• IUPAC Traditional name: bis(2,2-dimethylpropan-1-aminium) sulfate
• Synonyms: 2,2-Dimethyl-1-propylamine sulphate 97%

Database IDs

• CAS Number: 68306-49-0
• MDL Number: MFCD08445476
• PubChem SID: 162077780
• PubChem CID: 2736293

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -2.0191915
• LogD (pH = 7.4): -1.4154073
• Log P: 0.9968452
• Molar Refractivity: 39.3539 cm^3
• Polarizability: 11.4186945 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant