1,3-bis(propan-2-yl)guanidine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 79573
• Molecular Formular: C14H25N3O3S
• Molecular Mass: 315.4316
• Monoisotopic Mass: 315.16166268
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.N=C(NC(C)C)NC(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC(NC(=N)NC(C)C)C
• InChI: InChI=1S/C7H17N3.C7H8O3S/c1-5(2)9-7(8)10-6(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4H3,(H3,8,9,10);2-5H,1H3,(H,8,9,10)
• InChIKey: HOIKUWLDQHODID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)guanidine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 1,3-diisopropylguanidine para-toluene sulfonate
• Synonyms: N,N'-diisopropylguanidine 4-toluenesulphonate

Database IDs

• MDL Number: MFCD00100545
• PubChem SID: 162044336
• PubChem CID: 2775227

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true