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Molecule
Direct Scarlet
CAS: 3441-14-3 · C35H27N7Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3441-14-3
- Molecular Formula
- C35H27N7Na2O10S2
- Molecular Mass
- 815.75 g/mol
Identifiers
CAS Registry Number
3441-14-3
SMILES
CC(O)=Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1.[Na].[Na]
InChI Key
UHJHROFOUKAFJM-UHFFFAOYSA-N
InChI
InChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;
Names and Synonyms
- Direct Scarlet Synonym
- Fast Scarlet 4BSA Synonym
- Direct Red 23 Synonym
- Amanil Fast Scarlet 4BS Synonym
- 2-Naphthalenesulfonic acid, 3-[2-[4-(acetylamino)phenyl]diazenyl]-4-hydroxy-7-[[[[5-hydroxy-6-(2-phenyldiazenyl)-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-, sodium salt (1:2) Synonym
- C.I. Direct Red 23, disodium salt Synonym
- Benzo Fast Scarlet 4BS Synonym
- 2-Naphthalenesulfonic acid, 3-[[4-(acetylamino)phenyl]azo]-4-hydroxy-7-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-, disodium salt Synonym
- C.I. Direct Red 23 Synonym
- C.I. 29160 Synonym
- Airedale Scarlet 4BD Synonym
- Aizen Primula Scarlet 4BSH Synonym
- Atul Direct Fast Scarlet 4BS Synonym
- Benzanil Fast Scarlet 4BSN Synonym
- Benzo Fast Scarlet 4BSA-CF Synonym
- Benzo Scarlet 4BS Synonym
- Brilliant Direct Red 4A Synonym
- Calcomine Scarlet 4BSY Synonym
- Chloramine Fast Scarlet 4B Synonym
- Chloramine Fast Scarlet SE Synonym
- Chlorazol Fast Scarlet 4B Synonym
- Chlorazol Fast Scarlet 4BSP Synonym
- Chrome Leather Scarlet SE Synonym
- Columbia Fast Scarlet 4BS Synonym
- Diacotton Fast Scarlet 4BS Synonym
- Diamine Fast Scarlet 4BA Synonym
- Diaphtamine Fast Scarlet 4BS Synonym
- Diazamine Fast Scarlet 4BS Synonym
- Diazol Fast Scarlet 4BS Synonym
- Diphenyl Fast Scarlet 4BS Synonym
- Diphenyl Fast Scarlet RS Synonym
- Diphenyl Scarlet RS Synonym
- Direct Brilliant Red 4A Synonym
- Direct Fast Scarlet M 4BS Synonym
- Direct Fast Scarlet 4B Synonym
- Direct Fast Scarlet 4BS Synonym
- Direct Fast Scarlet 4BSN Synonym
- Direct Fast Scarlet SE Synonym
- Direct Red 23 Synonym
- Direct Scarlet 4BS Synonym
- Enianil Fast Scarlet 4BS Synonym
- Erie Fast Scarlet SCB Synonym
- Fast Red 4BS Synonym
- Fenamin Fast Scarlet 4BS Synonym
- Hispamin Fast Scarlet 4BS Synonym
- Kayaku Direct Fast Scarlet 4BS Synonym
- Libia Scarlet 4BS Synonym
- Mitsui Direct Fast Scarlet 4BS Synonym
- Nippon Fast Scarlet 4BS Synonym
- Nyanza Fast Scarlet 4BSA Synonym
- Paper Scarlet 4BS Synonym
- Paramine Fast Scarlet 4BS Synonym
- Phenamine Fast Scarlet 4BS Synonym
- Pheno Fast Scarlet 4BSY Synonym
- Polycor Red SE Synonym
- Pontamine Fast Scarlet 4BS Synonym
- Red EMB Synonym
- Red EMBL Synonym
- Tertrodirect Scarlet 4BS Synonym
- Vondacel Scarlet 4BS Synonym
- Wogenal Scarlet CB Synonym
- Diamine Fast Scarlet 4BS Synonym
- Orbamin Scarlet 4BS Synonym
- Direct Scarlet Lightfast Synonym
- Scarlet 4BS Synonym
- Direct Scarlet SE Synonym
- Levacell Scarlet 4BS Synonym
- Direct Red 4BS Synonym
- Direct Brilliant Red 4BS Synonym
- Solar Red 4BSI Synonym
- Kayafect Red G Synonym
- Direct Acid Fast Scarlet 4BS Synonym
- Direct Red Scarlet 23 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 815.75 g/mol | CAS Common Chemistry |
| 815.7540000000004 g/mol | RDKit | |
| 815.754 g/mol | RDKit | |
| 817.756 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3)C2O)S(=O)(=O)O)NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6)NC(=O)C)C5O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);; | CAS Common Chemistry |
| InChI Key | InChIKey=UHJHROFOUKAFJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Red 23 | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 272.35999999999996 Ų | RDKit |
| 272.36 Ų | RDKit | |
| LogP | 8.218700000000004 | RDKit |
| 8.2187 | RDKit | |
| Molar Refractivity | 211.63799999999978 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0286 | RDKit |
| 0.03 | chempirical lib | |
| Exact Mass | 815.1056206240003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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.
External Resources
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MW = 815.75 g/mol. Edit any field — others recompute live.
