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63842-83-1 molecular structure
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bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)

ChemBase ID: 158578
Molecular Formular: C20H20N2O4
Molecular Mass: 352.3838
Monoisotopic Mass: 352.14230713
SMILES and InChIs

SMILES:
CN(C)c1ccc(c(c1)O)C1=C([C+]([C+]1[O-])c1ccc(cc1O)N(C)C)[O-]
Canonical SMILES:
CN(c1ccc(c(c1)O)C1=C([O-])[C+]([C+]1[O-])c1ccc(cc1O)N(C)C)C
InChI:
InChI=1S/C20H21N2O4/c1-21(2)11-5-7-13(15(23)9-11)17-19(25)18(20(17)26)14-8-6-12(22(3)4)10-16(14)24/h5-10,23-25H,1-4H3/q+1/p-1
InChIKey:
YLPGDGOXYXFIEQ-UHFFFAOYSA-M

Cite this record

CBID:158578 http://www.chembase.cn/molecule-158578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
IUPAC Traditional name
bis[4-(dimethylamino)-2-hydroxyphenyl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
Synonyms
OH-SQ
1,3-Bis[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobutenediylium dihydroxide, bis(inner salt)
二氢氧化1,3-二[4-(二甲氨基)-2-羟基苯基]-2,4-二羟基环丁烯二鎓二(内盐)
CAS Number
63842-83-1
MDL Number
MFCD00191804
PubChem SID
162252714
24866624
PubChem CID
13878806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
425281 external link Add to cart Please log in.
Data Source Data ID
PubChem 13878806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -8.344696  H Acceptors
H Donor LogD (pH = 5.5) -10.111272 
LogD (pH = 7.4) -11.039791  Log P -8.637409 
Molar Refractivity 126.1912 cm3 Polarizability 37.68561 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 638 nm 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
Compostion
Dye content, 97% expand Show data source
Empirical Formula (Hill Notation)
C20H20N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 425281 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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