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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 Weight:
762.9500000000004 g/mol
Names and Synonyms:
Acid Violet 17
Duasyn Acid Violet 4BN-IN
Coomassie Violet R 200
Kemacid Violet 4BS
Kenanthrol Violet 2B
Dycosacid Violet 4BNS
Anadurm Violet M 2B
Triacor Violet S 4B
Colocid Violet 5BN
Violet S 4B
Special Violet S 4B-F
Ravi Acid Violet 4BN
Simacid Acid Violet
Water Violet 178839
Acid Violet 4BN
Milling Brilliant Violet 2BR
Indacid Violet 4BS
Vicoacid Violet BN
Triacid Violet S 4B
Acid Violet SR
Colocid Violet 4BH
Dinacid Violet 4BN
Water Violet 310503
Covalene Violet S 4B
Acid Violet
Acid Violet 4BS
Libacid Violet L 4BS
NSC 71963
NSC 5019
Orient Water Violet 7
Brilliant Violet 5B
Acid Violet 4BNS
Acid Violet 4B
Acid Violet 17
Serva Violet 17
Neutral Violet
Acid Brilliant Milling Violet 4BS
Brilliant Acid Milling Violet 4BS
Food violet 1
Violet 5BN
Violet 2EMBL
Vondamol Violet S 4B
1942 Violet
Violet S 4R
Tertracid Milling Violet 4B
Sumitomo Acid Violet 5BN
Solar Violet 5BN
Solar Violet 4BN
Shimazaki Acid Violet 5BN
Pontacyl Violet S 4B
Pontacyl Violet C 4BN
Naphthalene Leather Violet R
Mitsui Acid Violet 5BN
Milling Violet S 4B
Metamine Fast Violet 4B
Merantine Violet S 4B
Leather Violet S 4B
Hispacid Violet X 4BF
Hidacid Wool Violet
Formyl Violet S 4BA
Formyl Violet S 4B
Formyl Violet
Fenazo Violet X 4B
Fast Acid Violet B
Erio Violet 6BN
Derma Violet 4BR
Coomassie Violet R
Coomassie Lake Violet R
C.I. Food Violet 1
Cetil Brilliant Violet S 4B
Calcocid Violet 4BXN
Burmese Violet 4BO
Bucacid Wool Violet
Brilliant Milling Violet S 4B
Brilliant Acid Violet 4B
Amacid Violet 3B
Airedale Violet 4BNS
ADC Acid Brilliant Milling Violet 4BS
Acid Violet ACS
Acid Violet 5BS
Acid Violet 4BO
Acid Leather Violet 3B
Acid Leather Violet 2B
Acid Leather Violet B
Acidal Brilliant Violet 6B
Acidal Brilliant Violet 2B
C.I. 42650
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
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
C.I. Acid Violet 17, sodium salt
C.I. 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 762.95 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=MPLTZBTUVWWVEJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Violet 17 None | Legacy Database |
| LogP | 6.930800000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 762.9500000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 762.2647474400002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 53 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 14 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 121.05999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 213.39919999999947 | RDKit |
