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Molecule
Acid Blue 113
CAS: 3351-05-1 · C32H23N5Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3351-05-1
- Molecular Formula
- C32H23N5Na2O6S2
- Molecular Mass
- 683.68 g/mol
Identifiers
CAS Registry Number
3351-05-1
SMILES
O=S(=O)(O)c1cccc(N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1.[Na].[Na]
InChI Key
YNJBUFOIFTVKCZ-UHFFFAOYSA-N
InChI
InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;
Names and Synonyms
- Acid Blue 113 Synonym
- 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[2-[4-[2-(3-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:2) Synonym
- C.I. Acid Blue 113 Synonym
- C.I. Acid Blue 113, disodium salt Synonym
- 1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[[4-[(3-sulfophenyl)azo]-1-naphthalenyl]azo]-, disodium salt Synonym
- C.I. 26360 Synonym
- Acid Fast Blue 5R Synonym
- Acid Leather Blue 5RN Synonym
- Acid Leather Blue RN Synonym
- Acid Milling Navy Blue 2RNX Synonym
- Alphanol Blue 5RN Synonym
- Azo Cyanine Blue 5R Extra Synonym
- Benzyl Fast Blue 5R Synonym
- Cirene Blue 5RA Synonym
- Cloth Blue 5R Synonym
- Cloth Fast Blue R Synonym
- Cloth Fast Blue S 5R Synonym
- Cloth Fast Blue RN Synonym
- Colacid Fast Blue 5R Synonym
- Coomassie Navy Blue 2RN Synonym
- Cyanine Navy Blue 2RNX Synonym
- Cyanine Navy Blue 5R Synonym
- Eniacid Cloth Blue 5R Synonym
- Erio Fast Blue S 5R Synonym
- Erionyl Blue S 5R Synonym
- Eriosin Fast Blue S 5R Synonym
- Fast Blue 5R Synonym
- Fenazo Blue S 5R Synonym
- Folan Fast Navy Blue 5R Synonym
- Hispacid Cloth Blue 5RF Synonym
- Java Fast Blue 5R Synonym
- Kayanol Cyanine 5R Synonym
- Kayanol Milling Cyanine 5R Synonym
- Milling Fast Blue 5R Synonym
- Naphthalene Leather Navy 2RN Synonym
- Neutral Blue 5R Synonym
- Neutral Fast Blue 5R Synonym
- Nylomine Acid Navy C 2R Synonym
- Nylomine Acid Navy P 2R Synonym
- Optanol Cyanine 5R extra Synonym
- Pontacyl Fast Blue 5R Synonym
- Sulfon Blue 5R Synonym
- Sulfonine Blue 5R Synonym
- Sulphoncin Blue 5R Synonym
- Sulphon Cyanine 5RA-CF Synonym
- Sulphoncyanine 5R Extra Synonym
- Sulphonol Navy 5RX Synonym
- Suminol Cyanine 5R extra Synonym
- Supranol Fast Cyanin 5R Synonym
- Supranol Fast Cyanine 5R Extra Synonym
- Supranol Fast Cyanine 5RT Extra Synonym
- Telon Fast Navy Blue R Synonym
- Tertracid Fast Navy Blue CR Synonym
- Vondamol Fast Blue 5R Synonym
- Wool Fast Blue 5R Synonym
- Wool Fast Navy Blue 5R Synonym
- Yamada Acid Cyanine 5R Synonym
- Suminol Milling Cyanine 5R Extra Synonym
- Acid Blue 113 Synonym
- Nylosan Navy N-RE Synonym
- Amacid Fast Navy 5R Synonym
- Levanol Fast Cyanine 5RN Synonym
- Suminol Milling Cyanine 5R Synonym
- Polan Navy Blue R Synonym
- Atul Acid Cyanine Blue 5R Synonym
- Supranol Fast Cyanine 5R Synonym
- Everacid Milling Cyanine 5R Synonym
- Supranol Navy R Synonym
- Erionyl Navy Blue 2RN Synonym
- Nylosan Navy N-RBL Synonym
- Sulfone Cyanin 5R Synonym
- Intrazone Fast Blue 5RS Synonym
- Erionyl Navy R Synonym
- Rifa Acid Cyanine 5R Synonym
- Navitan Fast Blue S 5R Synonym
- Acid Cyanine 5R Synonym
- Acid Cyanine Blue 5R Synonym
- Acid Blue 5R Synonym
- Pacid Navy Blue 2RNX Synonym
- Triacid Sulfon Blue 5R Synonym
- Rifa Acid Navy Blue BN Synonym
- Milling Navy Blue 2RNX Synonym
- Rifa Leather Navy Blue 2RN Synonym
- Simacid Navy Blue 24914 Synonym
- Anadurm Navy M-5RX Synonym
- Triacid Milling Navy Blue 5RN Synonym
- Acid Milling Navy Blue S 5R Synonym
- Apollo Acid Cyanine 5R Synonym
- Fabracid Navy Blue M-SR Synonym
- Concorde Acid Cyanine M 5R Synonym
- Acid Blue for Leather Synonym
- Acid Dark Blue for Polyamide Synonym
- Cyanine 5R Synonym
- Daedo Acid Navy Blue BNC Synonym
- Sulfocyanine Blue 5R Synonym
- Ranocid Fast Blue S 5R Synonym
- Ambinyl Cyanine M 5R Synonym
- Dycosweak Acid Navy Blue 5R Synonym
- Erionyl Navy A-R Synonym
- Follone Blue 5R Synonym
- Dinacid Navy Blue 2RNS Synonym
- Multicuer Blue 5R Synonym
- Formo Blue 5R Synonym
- Conacid Blue AAC Synonym
- Kemacid Blue 2RNX Synonym
- Victacid Blue 5R Synonym
- Covanyl Navy 2R Synonym
- Lecotan Navy Blue 2R Synonym
- Acid Navy Blue 2BN Synonym
- Acid Navy Blue 5R Synonym
- Covalene Navy 2R Synonym
- Dermacid Blue LN Synonym
- Libacid Navy Blue L 2RNX Synonym
- Acid Navy Blue 2RNX Synonym
- Vicoacid Blue 113 Synonym
- Everacid Navy 2RN Synonym
- Acid Navy Blue 2RHX Synonym
- Colorosacid Blue 113 Synonym
- Indacid Milling Navy Blue S 5R Synonym
- Telon Supra Navy Blue RN Synonym
- Vopsider Blue N-A 5RL Synonym
- Best Acid Milling Cyanine 5R Synonym
- Eniacid Blue 5R Synonym
- Rybanyl Navy NL 5R Synonym
- Colocid Fast Navy Blue 5R Synonym
- Concorde Leather Blue 5R Synonym
- Acid Fast Blue N 5R Synonym
- Sella Fast Navy C-R Synonym
- Monacid Navy Blue 2RNX Synonym
- Nylosan Navy N-RBLA Synonym
- Vopsider Blue A 5RL Synonym
- Tracid Cyanine 5R Synonym
- Kenamide Navy K 2R Synonym
- Midlon Blue 5RG Synonym
- Acid Blue S 5R Synonym
- Kenanthrol Navy 2R Synonym
- Telon Navy AMF Synonym
- Nanhacid Navy N-RBL Synonym
- Everacid Cyanine N 5R Synonym
- Acid Dark Blue 2G Synonym
- Navy Blue 5R Synonym
- Nylosan Navy N-BL Synonym
- Navy N-BL Synonym
- Navy N-RBL Synonym
- Leather Cadet Blue RB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 683.68 g/mol | CAS Common Chemistry |
| 683.6790000000002 g/mol | RDKit | |
| 683.679 g/mol | RDKit | |
| 685.681 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=C(N=NC2=CC=C(N=NC=3C=CC(NC=4C=CC=CC4)=C5C3C=CC=C5S(=O)(=O)O)C=6C=CC=CC26)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);; | CAS Common Chemistry |
| InChI Key | InChIKey=YNJBUFOIFTVKCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Blue 113 | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 170.20999999999998 Ų | RDKit |
| 170.21 Ų | RDKit | |
| LogP | 8.299200000000004 | RDKit |
| 8.2992 | RDKit | |
| Molar Refractivity | 183.55189999999973 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 683.0885140159999 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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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 = 683.68 g/mol. Edit any field — others recompute live.
