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Molecule
Acid Violet 49
CAS: 1694-09-3 · C39H41N3NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1694-09-3
- Molecular Formula
- C39H41N3NaO6S2
- Molecular Mass
- 734.90 g/mol
Identifiers
CAS Registry Number
1694-09-3
SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChI Key
WTIXYDSCBZQJIC-UHFFFAOYSA-N
InChI
InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);
Names and Synonyms
- Acid Violet 49 Common Name
- Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1) Synonym
- Libacid Violet L4BS Synonym
- Monacid Violet 4BS Synonym
- Lowalan Violet 49 Synonym
- Borunil Violet A-6B Synonym
- Dinacid Violet 4B Synonym
- Kenanthrol Violet 4BNS Synonym
- Pacid Violet 4BS Synonym
- Acid Violet 23184 Synonym
- C.I. Acid Violet 49 Synonym
- C.I. Acid Violet 49, sodium salt Synonym
- Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt Synonym
- Acid Violet 5B Synonym
- Benzenemethanaminium, N-[4-[[4-(dimethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt Synonym
- C.I. 42640 Synonym
- Acid Fast Violet 5BN Synonym
- Acid Violet 6B Synonym
- Acilan Violet S 4BN Synonym
- Aizen Acid Violet 5BH Synonym
- D And C Violet No. 1 Synonym
- Benzyl Violet Synonym
- Benzyl Violet 3B Synonym
- C.I. Food Violet 2 Synonym
- Coomassie Violet Synonym
- Fast Acid Violet 5BN Synonym
- FD and C Violet 1 Synonym
- FD and C Violet No. 1 Synonym
- Hidacid Wool Violet 5B Synonym
- Kiton Violet 4BNS Synonym
- Tertracid Brilliant Violet 6B Synonym
- Violet 6B Synonym
- 11386 Violet Synonym
- A.F. Violet No. 1 Synonym
- Wool Violet 4BN Synonym
- Wool Violet 5BN Synonym
- Acid Violet S Synonym
- Acid Violet Synonym
- Benzyl Violet 4B Synonym
- Violet No. 1 Synonym
- Acid Violet 49 Synonym
- Food Violet 2 Synonym
- Acid Violet 5BN Synonym
- Pergacid Violet 2B Synonym
- Acid Violet 4BNP Synonym
- Atlantic Acid Violet 4BNS Synonym
- Serva Violet 49 Synonym
- Orient Water Violet 1 Synonym
- Orbacid Violet S 4B Synonym
- Water Violet 1 Synonym
- Old Japan Purple 1 Synonym
- Old Japan Violet 1 Synonym
- FD&C Violet No. 1 Synonym
- Triacid Violet 4BN Synonym
- Ravi Acid Violet 4B Synonym
- Indacid Violet S 4BN Synonym
- Ichoacid Violet M Synonym
- Acid Milling Violet 4BS Synonym
- Everacid Violet 4BR Synonym
- Dycosacid Violet 5B Synonym
- Cogilor Violet 411.12 Synonym
- Ratna Acid Violet 5BND Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 734.90 g/mol | CAS Common Chemistry |
| 734.8960000000004 g/mol | RDKit | |
| 734.896 g/mol | RDKit | |
| 735.89 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(CC5=CC=CC(=C5)S(=O)(=O)O)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48); | CAS Common Chemistry |
| InChI Key | InChIKey=WTIXYDSCBZQJIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Violet 49 | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 121.05999999999999 Ų | RDKit |
| 121.06 Ų | RDKit | |
| LogP | 6.150600000000007 | RDKit |
| 6.1506 | RDKit | |
| Molar Refractivity | 204.16519999999952 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 5 | RDKit |
| Fraction Csp3 | 0.2051 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 734.2334473120002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 734.90 g/mol. Edit any field — others recompute live.
