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Molecule
Rhodamine 123
CAS: 62669-70-9 · C21H17ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62669-70-9
- Molecular Formula
- C21H17ClN2O3
- Molecular Mass
- 380.83 g/mol
Identifiers
CAS Registry Number
62669-70-9
SMILES
COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12.[Cl-]
InChI Key
TUFFYSFVSYUHPA-UHFFFAOYSA-M
InChI
InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Rhodamine 123 Synonym
- Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride (1:1) Synonym
- Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, methyl ester, monohydrochloride Synonym
- Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride Synonym
- Rhodamine 123 Synonym
- RH 123 Synonym
- R 302 Synonym
- R 22420 Synonym
- 3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.83 g/mol | CAS Common Chemistry |
| 380.831 g/mol | RDKit | |
| 380.828 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhodamine_123 | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=CC(N)=CC3[O+]=C4C=C(N)C=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=TUFFYSFVSYUHPA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Rhodamine 123 | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 89.64 Ų | RDKit |
| 87.57 Ų | chempirical lib | |
| LogP | 1.4890999999999992 | RDKit |
| 1.4891 | RDKit | |
| Molar Refractivity | 103.72730000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 380.09277008400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 380.83 g/mol. Edit any field — others recompute live.
