New Methylene blue | SBID = 186 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 63.7 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| 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: | C18H22ClN3S | ||
| M / g/mol: | 347.905 | ||
| Complexity: | 516.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical guest, dye, charged
- Name: New Methylene blue
- Preferred Abbreviation: New Methylene blue
- IUPAC Name: ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium;chloride
- CAS: 1934-16-3
- CID: 73518
- InChiKey: SQHOAFZGYFNDQX-UHFFFAOYSA-N
- InChi: InChI=1S/C18H21N3S.ClH/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;/h7-10,19H,5-6H2,1-4H3;1H
- CanoSmiles: CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.[Cl-]
- IsoSmiles: CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.[Cl-]
