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53092-85-6 molecular structure
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disodium 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium dichloride

ChemBase ID: 109180
Molecular Formular: C51H40Br4Cl2N6Na2O5S2
Molecular Mass: 1317.53204
Monoisotopic Mass: 1311.84075233
SMILES and InChIs

SMILES:
[Na+].[Na+].[Cl-].[Cl-].CNc1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.CN(C)c1ccc2nc3ccc(=[N+](C)C)cc3sc2c1.[O-]c1c(Br)c2c(cc1Br)C1(OC(=O)c3ccccc13)c1cc(Br)c([O-])c(Br)c1O2
Canonical SMILES:
CN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1)C.Brc1cc2c(c(c1[O-])Br)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1Br)[O-])Br.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1.[Na+].[Na+].[Cl-].[Cl-]
InChI:
InChI=1S/C20H8Br4O5.C16H18N3S.C15H15N3S.2ClH.2Na/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;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;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;5-10H,1-4H3;4-9H,1-3H3;2*1H;;/q;+1;;;;2*+1/p-3
InChIKey:
MKNRYAWOIOXPEL-UHFFFAOYSA-K

Cite this record

CBID:109180 http://www.chembase.cn/molecule-109180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2',4',5',7'-tetrabromo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium dichloride
IUPAC Traditional name
dipotassium 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate) 7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium dichloride
Synonyms
AZUR 2 EOSIN
CAS Number
53092-85-6
PubChem SID
162094985
PubChem CID
16211426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210130 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211426 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 - 05210130 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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