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62298-42-4 molecular structure
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2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate); bis(N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium)

ChemBase ID: 107773
Molecular Formular: C50H38Br4N6O5S2
Molecular Mass: 1186.61992
Monoisotopic Mass: 1181.90785835
SMILES and InChIs

SMILES:
CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.[O-]c1c(Br)c2c(cc1Br)C1(OC(=O)c3ccccc13)c1cc(Br)c([O-])c(Br)c1O2
Canonical SMILES:
O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)[O-])Br)[O-].CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1
InChI:
InChI=1S/C20H8Br4O5.2C15H15N3S/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;2*1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h1-6,25-26H;2*4-9H,1-3H3
InChIKey:
NCBQBFXQRBYYGY-UHFFFAOYSA-N

Cite this record

CBID:107773 http://www.chembase.cn/molecule-107773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate); bis(N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium)
IUPAC Traditional name
2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate); bis(N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium)
Synonyms
AZUR C EOSINATE
AZUR B EOSINATE
CAS Number
62298-42-4
EC Number
263-490-7
PubChem SID
162094874
PubChem CID
2724069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.00245  H Acceptors
H Donor LogD (pH = 5.5) 6.829657 
LogD (pH = 7.4) 4.7812443  Log P 6.9553533 
Molar Refractivity 142.8119 cm3 Polarizability 45.850426 Å3
Polar Surface Area 81.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210119 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05204990 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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