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Methylene blue trihydrate

CAT: 0024-sc-203744ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-203744ASize:25 g
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CAS Number
7220-79-3

Chemical Information

Methylene Blue Trihydrate

Methylene blue trihydrate appears as odorless or almost odorless dark green crystals with bronze luster or dark green crystalline powder. pH (1% solution in water) 3 to 4.5. (NTP, 1992)

CAS Number7220-79-3
PubChem CID104827
IUPAC Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;trihydrate
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.9
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity483
SMILES
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-]
InChI
InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
InChIKey
XQAXGZLFSSPBMK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Methylene Blue Trihydrate
CAS: 7220-79-3
CID: 104827
Formula: C16H24ClN3O3S
MW: 373.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass373.1226905
Monoisotopic Mass373.1226905
Topological Polar Surface Area46.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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