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747-36-4 molecular structure
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2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol sulfate

ChemBase ID: 796570
Molecular Formular: C18H26ClN3O5S--
Molecular Mass: 431.93414
Monoisotopic Mass: 431.12816963
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

Cite this record

CBID:796570 http://www.chembase.cn/molecule-796570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol sulfate
IUPAC Traditional name
hydroxychloroquine sulfate
Synonyms
2-((4-((7-Chloroquinolin-4-yl)aMino)pentyl)(ethyl)aMino)ethanol sulfate
CAS Number
747-36-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3422 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3422 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.59329  H Acceptors
H Donor LogD (pH = 5.5) -1.7593226 
LogD (pH = 7.4) 0.3267855  Log P 2.8869712 
Molar Refractivity 97.9667 cm3 Polarizability 38.672028 Å3
Polar Surface Area 48.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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