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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
Names and Synonyms:
Acid Violet 17
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)
C.I. Acid Violet 17
C.I. Acid Violet 17, sodium salt
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
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
C.I. 42650
Acidal Brilliant Violet 2B
Acidal Brilliant Violet 6B
Acid Leather Violet B
Acid Leather Violet 2B
Acid Leather Violet 3B
Acid Violet 4BO
Acid Violet 5BS
Acid Violet ACS
ADC Acid Brilliant Milling Violet 4BS
Airedale Violet 4BNS
Amacid Violet 3B
Brilliant Acid Violet 4B
Brilliant Milling Violet S 4B
Bucacid Wool Violet
Burmese Violet 4BO
Calcocid Violet 4BXN
Cetil Brilliant Violet S 4B
C.I. Food Violet 1
Coomassie Lake Violet R
Coomassie Violet R
Derma Violet 4BR
Erio Violet 6BN
Fast Acid Violet B
Fenazo Violet X 4B
Formyl Violet
Formyl Violet S 4B
Formyl Violet S 4BA
Hidacid Wool Violet
Hispacid Violet X 4BF
Leather Violet S 4B
Merantine Violet S 4B
Metamine Fast Violet 4B
Milling Violet S 4B
Mitsui Acid Violet 5BN
Naphthalene Leather Violet R
Pontacyl Violet C 4BN
Pontacyl Violet S 4B
Shimazaki Acid Violet 5BN
Solar Violet 4BN
Solar Violet 5BN
Sumitomo Acid Violet 5BN
Tertracid Milling Violet 4B
Violet S 4R
1942 Violet
Vondamol Violet S 4B
Violet 2EMBL
Violet 5BN
Food violet 1
Brilliant Acid Milling Violet 4BS
Acid Brilliant Milling Violet 4BS
Neutral Violet
Serva Violet 17
Acid Violet 17
Acid Violet 4B
Acid Violet 4BNS
Brilliant Violet 5B
Orient Water Violet 7
NSC 5019
NSC 71963
Libacid Violet L 4BS
Acid Violet 4BS
Acid Violet
Covalene Violet S 4B
Water Violet 310503
Dinacid Violet 4BN
Colocid Violet 4BH
Acid Violet SR
Triacid Violet S 4B
Vicoacid Violet BN
Indacid Violet 4BS
Milling Brilliant Violet 2BR
Acid Violet 4BN
Water Violet 178839
Simacid Acid Violet
Ravi Acid Violet 4BN
Special Violet S 4B-F
Violet S 4B
Colocid Violet 5BN
Triacor Violet S 4B
Anadurm Violet M 2B
Dycosacid Violet 4BNS
Kenanthrol Violet 2B
Kemacid Violet 4BS
Coomassie Violet R 200
Duasyn Acid Violet 4BN-IN
Identifiers:
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:
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 762.95 g/mol | CAS Common Chemistry |
| 762.9500000000004 g/mol | RDKit | |
| 762.2647474400002 g/mol | RDKit | |
| 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 |
| LogP | 6.930800000000008 | RDKit |
| Molar Refractivity | 213.39919999999947 | RDKit |
