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Molecule
Solvent Red 49
CAS: 509-34-2 · C28H30N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 509-34-2
- Molecular Formula
- C28H30N2O3
- Molecular Mass
- 442.56 g/mol
Identifiers
CAS Registry Number
509-34-2
SMILES
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21
InChI Key
DZNJMLVCIZGWSC-UHFFFAOYSA-N
InChI
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
Names and Synonyms
- Solvent Red 49 Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-bis(diethylamino)- Synonym
- Fluoran, 3′,6′-bis(diethylamino)- Synonym
- C.I. Solvent Red 49 Synonym
- 3′,6′-Bis(diethylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- Rhodamine B lactone Synonym
- Rhodamine B base Synonym
- Aizen Rhodamine B Base Synonym
- Certiqual Rhodamine Synonym
- Eljon Magenta Toner Synonym
- Fast Oil Pink B Synonym
- Lacquer Pink S Synonym
- Rhodamine B Extra Base Synonym
- Waxoline Rhodamine B Synonym
- Waxoline Rhodamine BS Synonym
- Rhodamine Base B Extra Synonym
- Solvent Red 49 Synonym
- Rhodamine B Base Extra Synonym
- Rhodamine S lactone Synonym
- 3′,6′-Bis(diethylamino)-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene] Synonym
- Oil Pink 312 Synonym
- Orient Oil Pink 312 Synonym
- Rhodamine S (Russian), lactone Synonym
- Rhodamine Base FB Synonym
- Baso Red 546 Synonym
- Neptune Red Base 543 Synonym
- Baso Red NB 546 Synonym
- Aizen SOT Pink 1 Synonym
- Rhodamine Base B Synonym
- Oil Pink 330 Synonym
- Orient Pink 312 Synonym
- NSC 43944 Synonym
- Neptune Red Base NB 543LD Synonym
- Oil Red 312 Synonym
- Orient Oil Red 312 Synonym
- Vali Fast Pink 2312 Synonym
- 3′,6′-Bis(diethylamino)spiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.56 g/mol | CAS Common Chemistry |
| 442.5590000000002 g/mol | RDKit | |
| 442.559 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC4=CC(=CC=C42)N(CC)CC)N(CC)CC)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZNJMLVCIZGWSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Solvent Red 49 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.010000000000005 Ų | RDKit |
| 42.01 Ų | RDKit | |
| 41.55 Ų | chempirical lib | |
| LogP | 5.947000000000005 | RDKit |
| 5.947 | RDKit | |
| Molar Refractivity | 131.8195 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 442.2256428199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 442.56 g/mol. Edit any field — others recompute live.
