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67174-25-8 molecular structure
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1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride

ChemBase ID: 298440
Molecular Formular: C27H31ClN2O2
Molecular Mass: 451.00024
Monoisotopic Mass: 450.20740592
SMILES and InChIs

SMILES:
COc1ccc2c(c1)c(ccn2)[C@H](C1CC2CC[N+]1(CC2C=C)Cc1ccccc1)O.[Cl-]
Canonical SMILES:
C=CC1C[N+]2(CCC1CC2[C@@H](c1ccnc2c1cc(OC)cc2)O)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1/t20?,21?,26?,27-,29?;/m1./s1
InChIKey:
JYDIJFKNXHPWBJ-JJSSJJQSSA-M

Cite this record

CBID:298440 http://www.chembase.cn/molecule-298440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
IUPAC Traditional name
1-benzyl-5-ethenyl-2-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
Synonyms
N-Benzylquininium chloride
N-苄基奎宁氯
CAS Number
67174-25-8
MDL Number
MFCD00198105
PubChem SID
180683971
PubChem CID
73995588

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.625153  H Acceptors
H Donor LogD (pH = 5.5) 0.037174128 
LogD (pH = 7.4) 0.075141825  Log P 0.07560045 
Molar Refractivity 135.2198 cm3 Polarizability 49.746338 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-205°C dec. expand Show data source
Optical Rotation
-235 (c=1.5 in water) expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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