Rhodamine B | SBID = 152 | Compound |
Structure
Molecular Properties
| Interactions: | 38 | ||
| PubChem TPSA/Å2: | 52.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C28H31ClN2O3 | ||
| M / g/mol: | 479.017 | ||
| Complexity: | 811.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical guest, dye, charged
- Name: Rhodamine B
- Preferred Abbreviation: Rhodamine B
- IUPAC Name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
- CAS: 81-88-9
- CID: 6694
- InChiKey: PYWVYCXTNDRMGF-UHFFFAOYSA-N
- InChi: InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H
- CanoSmiles: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
- IsoSmiles: CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
