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Molecule
Acid Violet 17
CAS: 4129-84-4 · C41H45N3NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4129-84-4
- Molecular Formula
- C41H45N3NaO6S2
- Molecular Mass
- 762.95 g/mol
Identifiers
CAS Registry Number
4129-84-4
SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na]
InChI Key
MPLTZBTUVWWVEJ-UHFFFAOYSA-N
InChI
InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);
Names and Synonyms
- Acid Violet 17 Common Name
- Benzenemethanaminium, N-[4-[[4-(diethylamino)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
- C.I. Acid Violet 17 Synonym
- C.I. Acid Violet 17, sodium salt Synonym
- Benzenemethanaminium, N-[4-[[4-(diethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, sodium salt Synonym
- Benzenemethanaminium, N-[4-[[4-(diethylamino)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. 42650 Synonym
- Acidal Brilliant Violet 2B Synonym
- Acidal Brilliant Violet 6B Synonym
- Acid Leather Violet B Synonym
- Acid Leather Violet 2B Synonym
- Acid Leather Violet 3B Synonym
- Acid Violet 4BO Synonym
- Acid Violet 5BS Synonym
- Acid Violet ACS Synonym
- ADC Acid Brilliant Milling Violet 4BS Synonym
- Airedale Violet 4BNS Synonym
- Amacid Violet 3B Synonym
- Brilliant Acid Violet 4B Synonym
- Brilliant Milling Violet S 4B Synonym
- Bucacid Wool Violet Synonym
- Burmese Violet 4BO Synonym
- Calcocid Violet 4BXN Synonym
- Cetil Brilliant Violet S 4B Synonym
- C.I. Food Violet 1 Synonym
- Coomassie Lake Violet R Synonym
- Coomassie Violet R Synonym
- Derma Violet 4BR Synonym
- Erio Violet 6BN Synonym
- Fast Acid Violet B Synonym
- Fenazo Violet X 4B Synonym
- Formyl Violet Synonym
- Formyl Violet S 4B Synonym
- Formyl Violet S 4BA Synonym
- Hidacid Wool Violet Synonym
- Hispacid Violet X 4BF Synonym
- Leather Violet S 4B Synonym
- Merantine Violet S 4B Synonym
- Metamine Fast Violet 4B Synonym
- Milling Violet S 4B Synonym
- Mitsui Acid Violet 5BN Synonym
- Naphthalene Leather Violet R Synonym
- Pontacyl Violet C 4BN Synonym
- Pontacyl Violet S 4B Synonym
- Shimazaki Acid Violet 5BN Synonym
- Solar Violet 4BN Synonym
- Solar Violet 5BN Synonym
- Sumitomo Acid Violet 5BN Synonym
- Tertracid Milling Violet 4B Synonym
- Violet S 4R Synonym
- 1942 Violet Synonym
- Vondamol Violet S 4B Synonym
- Violet 2EMBL Synonym
- Violet 5BN Synonym
- Food violet 1 Synonym
- Brilliant Acid Milling Violet 4BS Synonym
- Acid Brilliant Milling Violet 4BS Synonym
- Neutral Violet Synonym
- Serva Violet 17 Synonym
- Acid Violet 17 Synonym
- Acid Violet 4B Synonym
- Acid Violet 4BNS Synonym
- Brilliant Violet 5B Synonym
- Orient Water Violet 7 Synonym
- NSC 5019 Synonym
- NSC 71963 Synonym
- Libacid Violet L 4BS Synonym
- Acid Violet 4BS Synonym
- Acid Violet Synonym
- Covalene Violet S 4B Synonym
- Water Violet 310503 Synonym
- Dinacid Violet 4BN Synonym
- Colocid Violet 4BH Synonym
- Acid Violet SR Synonym
- Triacid Violet S 4B Synonym
- Vicoacid Violet BN Synonym
- Indacid Violet 4BS Synonym
- Milling Brilliant Violet 2BR Synonym
- Acid Violet 4BN Synonym
- Water Violet 178839 Synonym
- Simacid Acid Violet Synonym
- Ravi Acid Violet 4BN Synonym
- Special Violet S 4B-F Synonym
- Violet S 4B Synonym
- Colocid Violet 5BN Synonym
- Triacor Violet S 4B Synonym
- Anadurm Violet M 2B Synonym
- Dycosacid Violet 4BNS Synonym
- Kenanthrol Violet 2B Synonym
- Kemacid Violet 4BS Synonym
- Coomassie Violet R 200 Synonym
- Duasyn Acid Violet 4BN-IN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 762.95 g/mol | CAS Common Chemistry |
| 762.9500000000004 g/mol | RDKit | |
| 763.944 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(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C5=CC=C(C=C5)N(CC)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50); | CAS Common Chemistry |
| InChI Key | InChIKey=MPLTZBTUVWWVEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Violet 17 | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 121.05999999999999 Ų | RDKit |
| 121.06 Ų | RDKit | |
| LogP | 6.930800000000008 | RDKit |
| 6.9308 | RDKit | |
| Molar Refractivity | 213.39919999999947 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2439 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 762.2647474400002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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0 ppm
| 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 = 762.95 g/mol. Edit any field — others recompute live.
