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199588-80-2 molecular structure
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1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride

ChemBase ID: 151292
Molecular Formular: C34H33ClN2O
Molecular Mass: 521.09162
Monoisotopic Mass: 520.22814137
SMILES and InChIs

SMILES:
C=CC1C[N+]2(CCC1CC2C(c1ccnc2c1cccc2)O)Cc1c2ccccc2cc2c1cccc2.[Cl-]
Canonical SMILES:
C=CC1C[N+]2(CCC1CC2C(c1ccnc2c1cccc2)O)Cc1c2ccccc2cc2c1cccc2.[Cl-]
InChI:
InChI=1S/C34H33N2O.ClH/c1-2-23-21-36(22-31-27-11-5-3-9-25(27)19-26-10-4-6-12-28(26)31)18-16-24(23)20-33(36)34(37)30-15-17-35-32-14-8-7-13-29(30)32;/h2-15,17,19,23-24,33-34,37H,1,16,18,20-22H2;1H/q+1;/p-1
InChIKey:
PICKZKQBJJCSSV-UHFFFAOYSA-M

Cite this record

CBID:151292 http://www.chembase.cn/molecule-151292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
IUPAC Traditional name
1-(anthracen-9-ylmethyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-1-ium chloride
Synonyms
N-(9-Anthracenylmethyl)cinchonindinium chloride
N-(9-蒽甲基)氯化辛克宁
CAS Number
199588-80-2
MDL Number
MFCD02093681
PubChem SID
162245448
PubChem CID
21940576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
515701 external link Add to cart Please log in.
Data Source Data ID
PubChem 21940576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.609213  H Acceptors
H Donor LogD (pH = 5.5) 2.1842823 
LogD (pH = 7.4) 2.211912  Log P 2.2122252 
Molar Refractivity 161.657 cm3 Polarizability 62.51264 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-161 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
85% expand Show data source
Empirical Formula (Hill Notation)
C34H33ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515701 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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