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25910-85-4 molecular structure
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6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate

ChemBase ID: 104527
Molecular Formular: C21H22N2O7S
Molecular Mass: 446.47358
Monoisotopic Mass: 446.11477205
SMILES and InChIs

SMILES:
CCOc1ccc2c(ccc(/C=C/c3cccc(c3)[N+](=O)[O-])[n+]2C)c1.COS(=O)(=O)[O-]
Canonical SMILES:
COS(=O)(=O)[O-].CCOc1ccc2c(c1)ccc([n+]2C)/C=C/c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey:
ZXQHSPWBYMLHLB-UHFFFAOYSA-M

Cite this record

CBID:104527 http://www.chembase.cn/molecule-104527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate
IUPAC Traditional name
6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium methyl sulfate(1-)
6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]quinolin-1-ium monomethyl sulfate
Synonyms
6-Ethoxy-1-methyl-2-(3-nitro-β-styryl)quinolinium methyl sulfate
Pinacryptol yellow
PINACRYPTOL YELLOW
6-乙氧基-1-甲基-2-(3-硝基-β-苯乙烯基)喹啉硫酸甲酯盐
频哪隐醇黄
CAS Number
25910-85-4
EC Number
247-336-6
MDL Number
MFCD00011967
Beilstein Number
3881592
PubChem SID
24857182
24887554
162091900
PubChem CID
6438045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6438045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.07785673  LogD (pH = 7.4) 0.07785673 
Log P 0.07785673  Molar Refractivity 100.1779 cm3
Polarizability 38.36563 Å3 Polar Surface Area 58.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
260-262 °C(lit.) expand Show data source
Absorption Wavelength
λmax 385 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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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
Grade
for photographic purposes expand Show data source
Compostion
Dye content, 98% expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C21H22N2O7S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216858 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156258 external link
(6-Ethoxy-2-[m-nitrostyryl]-quinolinium methyl sulfate)
Sigma Aldrich - 80540 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 284882 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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