[6-(methanesulfonylsulfanyl)hexyl]tris(propan-2-yl)azanium bromide

• ChemBase ID: 179161
• Molecular Formular: C16H36BrNO2S2
• Molecular Mass: 418.49654
• Monoisotopic Mass: 417.1370834
• SMILES: C(CCCCCSS(=O)(=O)C)[N+](C(C)C)(C(C)C)C(C)C.[Br-]
• Canonical SMILES: CC([N+](C(C)C)(C(C)C)CCCCCCSS(=O)(=O)C)C.[Br-]
• InChI: InChI=1S/C16H36NO2S2.BrH/c1-14(2)17(15(3)4,16(5)6)12-10-8-9-11-13-20-21(7,18)19;/h14-16H,8-13H2,1-7H3;1H/q+1;/p-1
• InChIKey: NZVAMUDNKIYZSJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methanesulfonylsulfanyl)hexyl]tris(propan-2-yl)azanium bromide
• IUPAC Traditional name: triisopropyl[6-(methanesulfonylsulfanyl)hexyl]azanium bromide
• Synonyms: MTS-TIPAH; 6-(Triisopropylammonium)hexyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164235071
• PubChem CID: 45040627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44455218
• LogD (pH = 7.4): -0.44455218
• Log P: -0.44455218
• Molar Refractivity: 107.6596 cm^3
• Polarizability: 38.965614 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true