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Rhodamine 590
CAS: 3068-39-1 | C27H29ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3068-39-1
Molecular Formula:
C27H29ClN2O3
Molecular Mass:
464.99 g/mol
Names and Synonyms:
Rhodamine 590
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride (1:1)
Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, monohydrochloride
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride
Benzoic acid, o-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, hydrochloride
Rhodamine 6GEx methyl ester
C.I. 45161
C.I. Basic Red 1:1
Rhodamine F 4G
Rhodamine F 4GK
Rhodamine 5GLD
Basonyl Red 485
Basic Red 1:1
Basonyl Red 481
Basonyl 485
Rhodamine 590
Rhodamine 590 Chloride
Identifiers:
SMILES:
CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c2cc1C.[Cl-]
InChI:
InChI=1S/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;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 | 464.99 g/mol | CAS Common Chemistry |
| 464.99300000000017 g/mol | RDKit | |
| 464.186670468 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=C(C(=CC3[O+]=C4C=C(NCC)C(=CC42)C)NCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDTZNHRKHNKDOU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Rhodamine 590 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 61.66 Ų | RDKit |
| LogP | 3.805140000000004 | RDKit |
| Molar Refractivity | 132.70389999999995 | RDKit |
