Methylene blue trihydrate

C₁₆H₂₄ClN₃O₃SCAS 7220-79-3373.90 g/mol

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Properties

Molecular formula: C₁₆H₂₄ClN₃O₃S
Molar mass: 373.90 g/mol
Exact mass: 373.1227 Da
logP: -1.61Crippen estimate
Polar surface area: 113.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Identifiers

CAS number

7220-79-3

SMILES

CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.O.O.[Cl-]

InChIKey

XQAXGZLFSSPBMK-UHFFFAOYSA-M

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

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Names and synonyms

4 names

Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, hydrate (1:1:3)
C.I. Basic Blue 9, trihydrate
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, trihydrate
3,7-Bis(dimethylamino)phenazathionium chloride trihydrate

Work with Methylene blue trihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methylene blue61-73-490 % similar Azure A531-53-374 % similar Azure ii37247-10-270 % similar Azure B531-55-570 % similar Toluidine blue92-31-965 % similar Thionine581-64-647 % similar N,N,N′,N′-Tetramethylacridine-3,6-diamine monohydrochloride compd. with zinc dichloride10127-02-347 % similar Acridine orange494-38-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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