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

• ChemBase ID: 287386
• Molecular Formular: C24H48N6O16S5
• Molecular Mass: 836.99352
• Monoisotopic Mass: 836.17303449
• SMILES: CS(=O)(=O)NCCN(c1ccc(N)c(C)c1)CC.CS(=O)(=O)NCCN(c1ccc(N)c(C)c1)CC.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
• 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
• InChI: InChI=1S/2C12H21N3O2S.3H2O4S/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)
• InChIKey: NPDFXFLCEDDWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide); tris(sulfuric acid)
• IUPAC Traditional name: bis(CD 3 color developer); tris(sulfuric acid)
• Synonyms: N-(2-((4-Amino-3-methylphenyl)(ethyl)amino)ethyl)methanesulfonamide sulfate (2:3)

Database IDs

• CAS Number: 25646-71-3
• MDL Number: MFCD00072527
• PubChem SID: 180672917
• PubChem CID: 91578

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%