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207671-44-1 molecular structure
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bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol) sulfuric acid dihydrate

ChemBase ID: 130841
Molecular Formular: C40H54N4O10S
Molecular Mass: 782.94256
Monoisotopic Mass: 782.35606495
SMILES and InChIs

SMILES:
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.O.O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.O.O
InChI:
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1
InChIKey:
ZHNFLHYOFXQIOW-LPYZJUEESA-N

Cite this record

CBID:130841 http://www.chembase.cn/molecule-130841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol) sulfuric acid dihydrate
IUPAC Traditional name
bis(quinine) sulfuric acid dihydrate
Synonyms
Quinine hemisulfate salt monohydrate
Quinine sulfate (2:1) (salt) dihydrate
Quinine sulfate
Chinini sulfas
奎宁 半硫酸盐 一水合物
奎宁 半硫酸盐 一水合物
奎宁 硫酸酯
硫酸奎宁
CAS Number
207671-44-1
MDL Number
MFCD00150790
Beilstein Number
6113937
PubChem SID
24899321
24277734
162225119
24853567
PubChem CID
16211610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.892048  H Acceptors
H Donor LogD (pH = 5.5) -0.7213722 
LogD (pH = 7.4) 0.863951  Log P 2.513464 
Molar Refractivity 94.6936 cm3 Polarizability 38.350784 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble8 mg/mL expand Show data source
H2O: slightly soluble1.2 mg/mL expand Show data source
Melting Point
~225 °C (dec.)(lit.) expand Show data source
233-235 °C (dec.) expand Show data source
Optical Rotation
[α]25/D -229°, c = 2 in 0.1 M HCl expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (HPLC) expand Show data source
90% expand Show data source
Grade
Ph Eur expand Show data source
Suitability
meets USP testing specifications expand Show data source
Biological Source
synthetic expand Show data source
Mol. Weight
monograph mol wt. 782.94 ((C20H24N2O2)2 . H2SO4 . 2H2O) expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Empirical Formula (Hill Notation)
C20H24N2O2 · 0.5H2O4S · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q1250 external link
包装
5, 10, 50 g in glass bottle
Biochem/physiol Actions
钾通道阻滞剂。抗疟疾、抗胆碱能、抗高血压和降血糖剂;最初从南美树木的金鸡纳科中分离出来的生物碱。
Sigma Aldrich - 145912 external link
Other Notes
Contains hydroquinine sulfate monohydrate
Packaging
10, 50 g in poly bottle
Biochem/physiol Actions
Potassium channel blocker. Antimalarial, anticholinergic, antihypertensive, and hypoglycemic agent; alkaloid originally isolated from the Cinchona family of South American trees. Inhibits mitochondrial ATP-regulated potassium channel. Used to study the metabolism of biocrystalized heme, hemozoin, in malarial parasites and to study the toxicity of heme (FP)-complexes.
Sigma Aldrich - 22642 external link
Application
Used to study the toxicity of heme (FP)-complexes.
Biochem/physiol Actions
Potassium channel blocker. Antimalarial, anticholinergic, antihypertensive, and hypoglycemic agent; alkaloid originally isolated from the Cinchona family of South American trees. Inhibits mitochondrial ATP-regulated potassium channel. Used to study the metabolism of biocrystalized heme, hemozoin, in malarial parasites and to study the toxicity of heme (FP)-complexes.
Sigma Aldrich - Q0132 external link
Application
Use to study the metabolism of biocrystalized heme, hemozoin, in malarial parasites, the toxicity of heme (FP)-complexes and to inhibit mitochondrial ATP-regulated potassium channel.
Biochem/physiol Actions
钾通道阻滞剂。抗疟疾、抗胆碱能、抗高血压和降血糖剂;最初从南美树木的金鸡纳科中分离出来的生物碱。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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