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Molecule
6-Carboxytetramethylrhodamine
CAS: 91809-67-5 · C25H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91809-67-5
- Molecular Formula
- C25H22N2O5
- Molecular Mass
- 430.46 g/mol
Identifiers
CAS Registry Number
91809-67-5
SMILES
CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc(N(C)C)cc3[o+]c2c1
InChI Key
COCMHKNAGZHBDZ-UHFFFAOYSA-N
InChI
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)
Names and Synonyms
- 6-Carboxytetramethylrhodamine Synonym
- Xanthylium, 9-(2,5-dicarboxyphenyl)-3,6-bis(dimethylamino)-, inner salt Synonym
- 6-Carboxytetramethylrhodamine Synonym
- N,N,N′,N′-Tetramethyl-6-carboxyrhodamine Synonym
- 6-TAMRA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.46 g/mol | CAS Common Chemistry |
| 430.46000000000015 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C=1C=CC(=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(C)C)N(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=COCMHKNAGZHBDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Carboxytetramethylrhodamine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 95.21 Ų | RDKit |
| LogP | 3.727800000000002 | RDKit |
| 3.7278 | RDKit | |
| Molar Refractivity | 123.50680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 430.152871804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 430.46 g/mol. Edit any field — others recompute live.
