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Meldola’s blue

CAT: 1489-M9090Size: 1 gDry Ice: NoHazardous: No
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CAT#:1489-M9090Size:1 g
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CAS Number
7057-57-0

Chemical Information

Meldola blue
CAS Number7057-57-0
PubChem CID81506
IUPAC Namezinc;benzo[a]phenoxazin-9-ylidene(dimethyl)azanium;trichloride
Molecular FormulaC18H15Cl3N2OZn
Molecular Weight447.1
Topological Polar Surface Area24.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity566
SMILES
C[N+](=C1C=CC2=NC3=C(C=CC4=CC=CC=C43)OC2=C1)C.[Cl-].[Cl-].[Cl-].[Zn+2]
InChI
InChI=1S/C18H15N2O.3ClH.Zn/c1-20(2)13-8-9-15-17(11-13)21-16-10-7-12-5-3-4-6-14(12)18(16)19-15;;;;/h3-11H,1-2H3;3*1H;/q+1;;;;+2/p-3
InChIKey
YTEJSAFVYHDCSN-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Meldola blue
CAS: 7057-57-0
CID: 81506
Formula: C18H15Cl3N2OZn
MW: 447.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight447.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass443.954138
Monoisotopic Mass443.954138
Topological Polar Surface Area24.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity566
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