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60008-01-7 molecular structure
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(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

ChemBase ID: 305154
Molecular Formular: C19H24NO3+
Molecular Mass: 314.39876
Monoisotopic Mass: 314.17561863
SMILES and InChIs

SMILES:
c1c(c(c2c(c1)CC[N+]([C@H]2Cc1ccc(cc1)O)(C)C)O)OC
Canonical SMILES:
COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)[N+](CC2)(C)C
InChI:
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1
InChIKey:
POJZOQWVMMYVBU-INIZCTEOSA-O

Cite this record

CBID:305154 http://www.chembase.cn/molecule-305154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
IUPAC Traditional name
(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
Synonyms
Oblongine
CAS Number
60008-01-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01570
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.204543  H Acceptors
H Donor LogD (pH = 5.5) -0.88783807 
LogD (pH = 7.4) -0.39906242  Log P -0.89970607 
Molar Refractivity 103.2867 cm3 Polarizability 35.260757 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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