Methylene blue trihydrate

C₁₆H₂₄ClN₃O₃SCAS 7220-79-3373.90 g/mol

Open in Covalent MOL file

Tertiary amine

Properties

Molecular formula: C₁₆H₂₄ClN₃O₃S
Molar mass: 373.90 g/mol
Exact mass: 373.1227 Da
Water solubility: ≥ 100 g/L (22.2 °C)
logP: -1.61Crippen estimate
Polar surface area: 113.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed92.4% of notifiers
H315 Causes skin irritation48.9% of notifiers
H319 Causes serious eye irritation71.7% of notifiers
H335 May cause respiratory irritation46.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure22.8% of notifiers

Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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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Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methylene blue61-73-4Anhydrous

Similar compounds

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 Azure C531-57-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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