bis(N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide) tris(sulfuric acid) hydrate

• ChemBase ID: 89364
• Molecular Formular: C24H50N6O17S5
• Molecular Mass: 855.0088
• Monoisotopic Mass: 854.18359917
• SMILES: O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN(CCNS(=O)(=O)C)c1ccc(N)c(C)c1.CCN(CCNS(=O)(=O)C)c1ccc(N)c(C)c1
• Canonical SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.CCN(c1ccc(c(c1)C)N)CCNS(=O)(=O)C.CCN(c1ccc(c(c1)C)N)CCNS(=O)(=O)C.O
• InChI: InChI=1S/2C12H21N3O2S.3H2O4S.H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);1H2
• InChIKey: NJHNNLREFCWCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide) tris(sulfuric acid) hydrate
• IUPAC Traditional name: bis(CD 3 color developer) tris(sulfuric acid) hydrate
• Synonyms: CD-3; N4-Ethyl-N4-(2-methylsulphonamidoethyl)-2-methyl-1,4-phenylenediamine sesquisulphate salt monohydrate

Database IDs

• CAS Number: 25646-71-3
• MDL Number: MFCD00150545
• PubChem SID: 162076244
• PubChem CID: 67291279

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 11.331247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017481742
• LogD (pH = 7.4): 0.6222826
• Log P: 0.63949466
• Molar Refractivity: 75.9714 cm^3
• Polarizability: 28.900295 Å^3
• Polar Surface Area: 75.43 Å^2

PROPERTIES

Safety Information

• Storage Warning: Toxic