Brilliant cresyl blue | SBID = 179 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 76.6 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C17H23ClN4O | ||
| M / g/mol: | 334.848 | ||
| Complexity: | 685.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical guest, dye, charged
- Name: Brilliant cresyl blue
- Preferred Abbreviation: Brilliant cresyl blue
- IUPAC Name: (7,9-diamino-6-methyl-5a,9a-dihydrophenoxazin-3-ylidene)-diethylazanium;chloride
- CAS: 81029-05-2
- CID: 3086120
- InChiKey: SHMCAAFKAHAURK-UHFFFAOYSA-M
- InChi: InChI=1S/C17H23N4O.ClH/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14;/h6-9,16-17H,4-5,18-19H2,1-3H3;1H/q+1;/p-1
- CanoSmiles: CC[N+](=C1C=CC2=NC3C(C(=C(C=C3N)N)C)OC2=C1)CC.[Cl-]
- IsoSmiles: CC[N+](=C1C=CC2=NC3C(C(=C(C=C3N)N)C)OC2=C1)CC.[Cl-]
