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2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol sulfate
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ChemBase ID:
796570
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Molecular Formular:
C18H26ClN3O5S--
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Molecular Mass:
431.93414
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Monoisotopic Mass:
431.12816963
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SMILES and InChIs
SMILES:
S(=O)(=O)([O-])[O-].C(CN(CC)CCCC(C)Nc1c2c(cc(cc2)Cl)ncc1)O
Canonical SMILES:
[O-]S(=O)(=O)[O-].OCCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
InChI:
InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)/p-2
InChIKey:
JCBIVZZPXRZKTI-UHFFFAOYSA-L
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Cite this record
CBID:796570 http://www.chembase.cn/molecule-796570.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol sulfate
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IUPAC Traditional name
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hydroxychloroquine sulfate
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Synonyms
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2-((4-((7-Chloroquinolin-4-yl)aMino)pentyl)(ethyl)aMino)ethanol sulfate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.59329
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.7593226
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LogD (pH = 7.4)
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0.3267855
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Log P
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2.8869712
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Molar Refractivity
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97.9667 cm3
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Polarizability
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38.672028 Å3
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Polar Surface Area
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48.39 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent