Rhodamine 800 | SBID = 266 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 114.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 7.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C26H26ClN3O5 | ||
| M / g/mol: | 495.96 | ||
| Complexity: | 1020.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: aromatic, typical guest, dye, charged
- Name: Rhodamine 800
- Preferred Abbreviation: Rhodamine 800
- IUPAC Name: 3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene-16-carbonitrile;perchlorate
- CAS: 101027-54-7
- CID: 127750
- InChiKey: HACOCUMLBPNDIN-UHFFFAOYSA-M
- InChi: InChI=1S/C26H26N3O.ClHO4/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
- CanoSmiles: C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C#N)CCCN3C1.[O-]Cl(=O)(=O)=O
- IsoSmiles: C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C#N)CCCN3C1.[O-]Cl(=O)(=O)=O
