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37247-10-2 molecular structure
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3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride

ChemBase ID: 103043
Molecular Formular: C31H34Cl2N6S2
Molecular Mass: 625.67786
Monoisotopic Mass: 624.16634248
SMILES and InChIs

SMILES:
[Cl-].[Cl-].CNc1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1.CN(C)c1cc2[s+]c3c(ccc(c3)N(C)C)nc2cc1
Canonical SMILES:
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C.CNc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Cl-].[Cl-]
InChI:
InChI=1S/C16H18N3S.C15H16N3S.2ClH/c1-18(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;;/h5-10H,1-4H3;4-9,16H,1-3H3;2*1H/q2*+1;;/p-2
InChIKey:
XHDUSHSYEOGBGJ-UHFFFAOYSA-L

Cite this record

CBID:103043 http://www.chembase.cn/molecule-103043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride
IUPAC Traditional name
3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium 3-(dimethylamino)-7-(methylamino)-5$l^{4},10-phenothiazin-5-ylium dichloride
Synonyms
AZURE II
CAS Number
37247-10-2
PubChem SID
162091209
PubChem CID
16218618

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02150419 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.612983  LogD (pH = 7.4) 2.6132996 
Log P 2.6133037  Molar Refractivity 86.9759 cm3
Polarizability 34.550526 Å3 Polar Surface Area 19.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150419 external link
A mixture of Azure B and Methylene Blue in equal proportions. Stain for histology and bacteriology.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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