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Molecule
Solvent Red 197
CAS: 52372-39-1 · C23H19N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52372-39-1
- Molecular Formula
- C23H19N5O
- Molecular Mass
- 381.44 g/mol
Identifiers
CAS Registry Number
52372-39-1
SMILES
CCN(CC)c1ccc2cc3c(oc2c1)c(C#N)c(=N)n1c2ccccc2nc31
InChI Key
FXFIDVQMNRVEGQ-UHFFFAOYSA-N
InChI
InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3
Names and Synonyms
- Solvent Red 197 Common Name
- 7H-[1]Benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile, 3-(diethylamino)-7-imino- Synonym
- 3-(Diethylamino)-7-imino-7H-[1]benzopyrano[3′,2′:3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile Synonym
- C.I. Solvent Red 197 Synonym
- Solvent Red 197 Synonym
- C.I. 505720 Synonym
- Fluorol Red GK Synonym
- Day-Glo Volga Red Synonym
- Fluorescent Red GK Synonym
- 3-(Diethylamino)-7-imino-7H-benzo[4,5]imidazo[1,2-a]chromeno[3,2-c]pyridine-6-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.44 g/mol | CAS Common Chemistry |
| 381.439 g/mol | RDKit | |
| 382.447 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(=N)N2C(=NC=3C=CC=CC32)C4=CC5=CC=C(C=C5OC14)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FXFIDVQMNRVEGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Solvent Red 197 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 81.32000000000001 Ų | RDKit |
| 81.32 Ų | RDKit | |
| LogP | 4.5842500000000035 | RDKit |
| 4.5843 | RDKit | |
| Molar Refractivity | 114.10670000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| Exact Mass | 381.15896022800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 381.44 g/mol. Edit any field — others recompute live.
