Methylene Blue | SBID = 170 | Compound |
Structure
Molecular Properties
| Interactions: | 9 | ||
| PubChem TPSA/Å2: | 43.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C16H18ClN3S | ||
| M / g/mol: | 319.851 | ||
| Complexity: | 483.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical guest, dye, charged
- Name: Methylene Blue
- Preferred Abbreviation: Methylene Blue
- IUPAC Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
- CAS: 61-73-4
- CID: 6099
- InChiKey: CXKWCBBOMKCUKX-UHFFFAOYSA-M
- 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
- CanoSmiles: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
- IsoSmiles: CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
