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Molecule
Rhodamine 590
CAS: 3068-39-1 · C27H29ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3068-39-1
- Molecular Formula
- C27H29ClN2O3
- Molecular Mass
- 464.99 g/mol
Identifiers
CAS Registry Number
3068-39-1
SMILES
CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c2cc1C.[Cl-]
InChI Key
WDTZNHRKHNKDOU-UHFFFAOYSA-M
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
Names and Synonyms
- Rhodamine 590 Synonym
- Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride (1:1) Synonym
- Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, monohydrochloride Synonym
- Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride Synonym
- Benzoic acid, o-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, hydrochloride Synonym
- Rhodamine 6GEx methyl ester Synonym
- C.I. 45161 Synonym
- C.I. Basic Red 1:1 Synonym
- Rhodamine F 4G Synonym
- Rhodamine F 4GK Synonym
- Rhodamine 5GLD Synonym
- Basonyl Red 485 Synonym
- Basic Red 1:1 Synonym
- Basonyl Red 481 Synonym
- Basonyl 485 Synonym
- Rhodamine 590 Synonym
- Rhodamine 590 Chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.99 g/mol | CAS Common Chemistry |
| 464.99300000000017 g/mol | RDKit | |
| 464.993 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 |
| 59.59 Ų | chempirical lib | |
| LogP | 3.805140000000004 | RDKit |
| 3.8051 | RDKit | |
| Molar Refractivity | 132.70389999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 464.186670468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 464.99 g/mol. Edit any field — others recompute live.
