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Methylene Blue
CAS: 61-73-4 | C16H18ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-73-4
Molecular Formula:
C16H18ClN3S
Molecular Weight:
319.861 g/mol
Names and Synonyms:
Methylene Blue
NSC 617593
Izit Crystal Dye
C.I. Solvent Blue 8
Solvent Blue 8
Urolene Blue
Basic Lake Blue
Methylene Blue MB
Duasyn Basic Blue IAD
Tetramethylthionine
External Blue 1
Sandocryl Blue BRL
Methylene blue polychrome
Methylene Blue HGG
Methylene Blue Iad
Methylene Blue BB
Basic Blue 9
Methylene blue
Methylene Blue B
Ext D and C Blue No. 1
Yamamoto Methylene Blue ZF
Yamamoto Methylene Blue B
Tetramethylthionine chloride
Swiss blue
Schultz 1038
Mitsui Methylene Blue
Methylthioninium chloride
Methylthionine chloride
Methylenium ceruleum
Methylene Blue ZX
Methylene Blue Zinc Free
Methylene Blue ZF
Methylene Blue SP
Methylene Blue SG
Methylene Blue NZ
Methylene Blue NF
Methylene Blue JFA
Methylene Blue GZ
Methylene Blue FZ
Methylene Blue chloride
Methylene Blue BZ
Methylene Blue BX
Methylene Blue BPC
Methylene Blue BP
Methylene Blue N
Methylene Blue BD
Methylene Blue 2BN
Methylene Blue 2B
Methylene Blue 2BF
Methylene Blue G
Methylene Blue A
Methylene Blue BBA
Methylene Blue 2BP
Methylene Blue D
Leather Pure Blue HB
Hidaco Methylene Blue Salt Free
Chromosmon
Calcozine Blue ZF
Aizen Methylene Blue BH
Aizen Methylene Blue FZ
C.I. 52015
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride
C.I. Basic Blue 9
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1)
Sigma A 4043
Methylthioninium chloride Proveblue
3,7-Bis(dimethylamino)-5λ4-phenothiazin-5-ylium chloride
Loffler's alkaline Methylene Blue
Methylene Blue solution alkaline according to Loeffler
TRx 0237
Basic Blue 2B
Proveblue
Suvus
Virostat
BIVN 401
Maxilon Blue SG
Identifiers:
SMILES:
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChI:
InChI=1S/C16H18N3S.ClH/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/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 319.86 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| cas-canonical-smile | [Cl-].N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C None | Legacy Database |
| cas-density | 1.31 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C16H18N3S.ClH/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/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=CXKWCBBOMKCUKX-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 100-110 °C (decomp) None | Legacy Database |
| cas-name | Methylene blue None | Legacy Database |
| LogP | 0.8665999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 319.861 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 319.090996256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 19.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.18700000000004 | RDKit |
