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914917-58-1 molecular structure
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2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide

ChemBase ID: 169820
Molecular Formular: C31H45BrFN
Molecular Mass: 530.5981032
Monoisotopic Mass: 529.27194067
SMILES and InChIs

SMILES:
c1c(cc2c(c1)C(=[N+](CC2)Cc1ccc(cc1)C(C)(C)C)CCCCCCCCCCC)F.[Br-]
Canonical SMILES:
CCCCCCCCCCCC1=[N+](CCc2c1ccc(c2)F)Cc1ccc(cc1)C(C)(C)C.[Br-]
InChI:
InChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1
InChIKey:
PLXSMZZHSACBNH-UHFFFAOYSA-M

Cite this record

CBID:169820 http://www.chembase.cn/molecule-169820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
IUPAC Traditional name
2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide
Synonyms
3,4-Dihydro-2-[4-(2,2-dimethylethyl)benzyl]-6-fluoro-1-undacanylisoquinolinium Bromide
HWY 5069
CAS Number
914917-58-1
PubChem SID
162263952
PubChem CID
45039373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H005069 external link Add to cart
PubChem 45039373 external link
Data Source Data ID Price
TRC
H005069 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.404538  LogD (pH = 7.4) 6.404538 
Log P 6.404538  Molar Refractivity 152.3666 cm3
Polarizability 54.723743 Å3 Polar Surface Area 3.01 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol, expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H005069 external link
An isoquinolinium derivative that inhibits the proliferation of wilde-type and all mutants of Schizosaccharomyces pombe.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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