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25646-71-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:89364 http://www.chembase.cn/molecule-89364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
25646-71-3
MDL Number
MFCD00150545
PubChem SID
162076244
PubChem CID
67291279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR4879 external link Add to cart Please log in.
Data Source Data ID
PubChem 67291279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 10  Lipinski's Rule of Five false 
Acid pKa 11.331247  H Acceptors
H Donor LogD (pH = 5.5) 0.017481742 
LogD (pH = 7.4) 0.6222826  Log P 0.63949466 
Molar Refractivity 75.9714 cm3 Polarizability 28.900295 Å3
Polar Surface Area 75.43 Å2

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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