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Acid Violet 49
CAS: 1694-09-3 | C39H41N3NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1694-09-3
Molecular Formula:
C39H41N3NaO6S2
Molecular Weight:
734.8960000000004 g/mol
Names and Synonyms:
Acid Violet 49
Common Name
Ratna Acid Violet 5BND
Synonym
Cogilor Violet 411.12
Synonym
Dycosacid Violet 5B
Synonym
Everacid Violet 4BR
Synonym
Acid Milling Violet 4BS
Synonym
Ichoacid Violet M
Synonym
Indacid Violet S 4BN
Synonym
Ravi Acid Violet 4B
Synonym
Triacid Violet 4BN
Synonym
FD&C Violet No. 1
Synonym
Old Japan Violet 1
Synonym
Old Japan Purple 1
Synonym
Water Violet 1
Synonym
Orbacid Violet S 4B
Synonym
Orient Water Violet 1
Synonym
Serva Violet 49
Synonym
Atlantic Acid Violet 4BNS
Synonym
Acid Violet 4BNP
Synonym
Pergacid Violet 2B
Synonym
Acid Violet 5BN
Synonym
Food Violet 2
Synonym
Acid Violet 49
Synonym
Violet No. 1
Synonym
Benzyl Violet 4B
Synonym
Acid Violet
Synonym
Acid Violet S
Synonym
Wool Violet 5BN
Synonym
Wool Violet 4BN
Synonym
A.F. Violet No. 1
Synonym
11386 Violet
Synonym
Violet 6B
Synonym
Tertracid Brilliant Violet 6B
Synonym
Kiton Violet 4BNS
Synonym
Hidacid Wool Violet 5B
Synonym
FD and C Violet No. 1
Synonym
FD and C Violet 1
Synonym
Fast Acid Violet 5BN
Synonym
Coomassie Violet
Synonym
C.I. Food Violet 2
Synonym
Benzyl Violet 3B
Synonym
Benzyl Violet
Synonym
D And C Violet No. 1
Synonym
Aizen Acid Violet 5BH
Synonym
Acilan Violet S 4BN
Synonym
Acid Violet 6B
Synonym
Acid Fast Violet 5BN
Synonym
C.I. 42640
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
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-, hydroxide, inner salt, sodium salt
Synonym
C.I. Acid Violet 49, sodium salt
Synonym
C.I. Acid Violet 49
Synonym
Acid Violet 23184
Synonym
Pacid Violet 4BS
Synonym
Kenanthrol Violet 4BNS
Synonym
Dinacid Violet 4B
Synonym
Borunil Violet A-6B
Synonym
Lowalan Violet 49
Synonym
Monacid Violet 4BS
Synonym
Libacid Violet L4BS
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 (1:1)
Synonym
Identifiers:
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:
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);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 734.8960000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 734.2334473120002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 51 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 121.05999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 6.150600000000007 | RDKit |
| molecular_mass | 734.90 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(C)C)C4=CC=C(C=C4)N(CC5=CC=CC(=C5)S(=O)(=O)O)CC)CC None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=WTIXYDSCBZQJIC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Violet 49 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 204.16519999999952 | RDKit |