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83846-70-2 molecular structure
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2-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide

ChemBase ID: 156645
Molecular Formular: C18H23IN2
Molecular Mass: 394.29309
Monoisotopic Mass: 394.09059675
SMILES and InChIs

SMILES:
CCN(CC)c1ccc(cc1)/C=C/c1cccc[n+]1C.[I-]
Canonical SMILES:
CCN(c1ccc(cc1)/C=C/c1cccc[n+]1C)CC.[I-]
InChI:
InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-13-10-16(11-14-18)9-12-17-8-6-7-15-19(17)3;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKey:
LQPGRVLBLXGDIX-UHFFFAOYSA-M

Cite this record

CBID:156645 http://www.chembase.cn/molecule-156645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
IUPAC Traditional name
2-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
Synonyms
2-Di-2-ASP
2-(4-Diethylaminostyryl)-1-methylpyridinium iodide
CAS Number
83846-70-2
EC Number
281-048-1
MDL Number
MFCD00051268
Beilstein Number
4774727
PubChem SID
24862881
162250782
PubChem CID
5344155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36804 external link Add to cart Please log in.
Data Source Data ID
PubChem 5344155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5880933  LogD (pH = 7.4) -0.26465544 
Log P -0.25848225  Molar Refractivity 89.2395 cm3
Polarizability 33.21171 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Fluorescence
λex 475 nm; λem 589 nm in methanol 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 expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C18H23IN2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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