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633-03-4 molecular structure
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4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate

ChemBase ID: 103078
Molecular Formular: C27H34N2O4S
Molecular Mass: 482.63486
Monoisotopic Mass: 482.22392858
SMILES and InChIs

SMILES:
CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1ccccc1.OS(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC
InChI:
InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey:
NNBFNNNWANBMTI-UHFFFAOYSA-M

Cite this record

CBID:103078 http://www.chembase.cn/molecule-103078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate
IUPAC Traditional name
4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogensulfate
Synonyms
Brilliant Green
Basic Green 1
Basic Green I
Astradiamant green GX
Diamond Green
Emerald Green
Ethyl Green
Malachite Green G
Solid Green JO
BRILLIANT GREEN
EMERALD GREEN
C.I. 42040
乙基绿
孔雀绿 G
碱性绿 1
翡翠绿
金刚绿
亮绿
CAS Number
633-03-4
EC Number
211-190-1
MDL Number
MFCD00011880
Beilstein Number
3901207
Merck Index
141374
PubChem SID
24857228
24891935
24891745
162090539
PubChem CID
12449
Color Index Number
42040

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4782488  LogD (pH = 7.4) 2.710758 
Log P 2.714699  Molar Refractivity 150.5697 cm3
Polarizability 48.459423 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 °C (dec.)(lit.) expand Show data source
210°C expand Show data source
210°C dec. expand Show data source
Absorption Wavelength
λmax 428 nm expand Show data source
λmax 625 nm (2nd) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
BP6825000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
9-26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
Dye Content ~90% expand Show data source
Grade
certified by the Biological Stain Commission expand Show data source
indicator expand Show data source
Compostion
, ~90% expand Show data source
Dye content, ~90% expand Show data source
Dye content, ≥90% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Suitability
passes test for suitability as indicator expand Show data source
passes test for UV spectrum expand Show data source
Empirical Formula (Hill Notation)
C27H34N2O4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207275 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02150516 external link
C.I. 42040
Dye content: ~ 90%
Sigma Aldrich - B4014 external link
Suitability
Certified for bacteriostatic potency. Tested as a bacteriostatic agent against a spore-former and two members of the colon-typhoid group.
Sigma Aldrich - B6756 external link
包装
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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