Butyl Rhodamine B | SBID = 267 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 21 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C32H39N2O3+ | ||
| M / g/mol: | 499.67 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, cation, typical guest, dye, charged
- Name: Butyl Rhodamine B
- Preferred Abbreviation: Butyl Rhodamine B
- IUPAC Name:
- CAS: 3571-37-7
- CID: -41
- InChiKey: PXKKZQSOBCSMMU-UHFFFAOYSA-N
- InChi: InChI=1S/C32H39N2O3/c1-6-11-20-36-32(35)26-15-13-12-14-25(26)31-27-18-16-23(33(7-2)8-3)21-29(27)37-30-22-24(17-19-28(30)31)34(9-4)10-5/h12-19,21-22H,6-11,20H2,1-5H3/q+1
- CanoSmiles: O=C(OCCCC)C1=CC=CC=C1C(C2=CC=C(N(CC)CC)C=C2O3)=C(C=C/4)C3=CC4=[N+](CC)\CC
- IsoSmiles: CCN(C1=CC(OC2=C/C(C=CC2=C3C4=CC=CC=C4C(OCCCC)=O)=[N+](CC)\CC)=C3C=C1)CC
