Back to Search
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
Names and Synonyms:
Rhodamine 123
Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride (1:1)
Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, methyl ester, monohydrochloride
Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride
Rhodamine 123
RH 123
R 302
R 22420
3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride
Identifiers:
SMILES:
COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12.[Cl-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.83 g/mol | CAS Common Chemistry |
| 380.831 g/mol | RDKit | |
| 380.09277008400005 g/mol | RDKit | |
| 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 |
| LogP | 1.4890999999999992 | RDKit |
| Molar Refractivity | 103.72730000000003 | RDKit |
