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Methyl blue

CAT: 0926-FM47130-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAT#:0926-FM47130-01Size:0.1 Kg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28983-56-4
Synonyms
Aniline blue water soluble; Acid blue 93; CI 4278
MDL Number
MFCD00058509
Smiles
C1=CC (=NC2=CC=C (C=C2) S (=O) (=O) [O-]) C=CC1=C (C3=CC=C (C=C3) NC4=CC=C (C=C4) S (=O) (=O) O) C5=CC=C (C=C5) NC6=CC=C (C=C6) S (=O) (=O) [O-].[Na+].[Na+]
Molecular Formula
C37H27N3O9S3Na2
Molecular Weight
799.8 g/mol
Controlled
No

Chemical Information

Methyl Blue
CAS Number28983-56-4
PubChem CID76956083
IUPAC Namedisodium;4-[4-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]anilino]benzenesulfonate
Molecular FormulaC37H28N3Na2O9S3+
Molecular Weight800.8
Topological Polar Surface Area232
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count54
Formal Charge1
Complexity1540
SMILES
C1=CC(=[NH+]C2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-1
InChIKey
MCPLVIGCWWTHFH-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Methyl Blue
CAS: 28983-56-4
CID: 76956083
Formula: C37H28N3Na2O9S3+
MW: 800.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight800.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass800.07830656
Monoisotopic Mass800.07830656
Topological Polar Surface Area232 Ų
Heavy Atom Count54
Formal Charge1
Complexity1540
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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