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80969-52-4 molecular structure
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4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate

ChemBase ID: 158587
Molecular Formular: C23H26N2O3S
Molecular Mass: 410.52914
Monoisotopic Mass: 410.1664137
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].C[n+]1ccc(cc1)/C=C/c1ccc(cc1)N(C)C
InChI:
InChI=1S/C16H19N2.C7H8O3S/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey:
XQNXLVUPJKQLPU-UHFFFAOYSA-M

Cite this record

CBID:158587 http://www.chembase.cn/molecule-158587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium tosylate
Synonyms
trans-4-[4-(Dimethylamino)styryl]-1-methylpyridinium p-toluenesulfonate
反-4-[4-(二甲氨基)苯乙烯基]-1-甲基吡啶对甲苯磺酸酯
CAS Number
80969-52-4
MDL Number
MFCD00801023
PubChem SID
24873746
162252723
PubChem CID
10158505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
514160 external link Add to cart Please log in.
Data Source Data ID
PubChem 10158505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.81966174  LogD (pH = 7.4) -0.74101096 
Log P -0.73991007  Molar Refractivity 79.9399 cm3
Polarizability 29.513447 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)
Melting Point
258-259 °C(lit.) expand Show data source
Absorption Wavelength
λmax 271 nm expand Show data source
λmax 475 nm (2nd) 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
26-36/37/39 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
98% expand Show data source
Empirical Formula (Hill Notation)
C23H26N2O3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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