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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
Ratna Acid Violet 5BND
Cogilor Violet 411.12
Dycosacid Violet 5B
Everacid Violet 4BR
Acid Milling Violet 4BS
Ichoacid Violet M
Indacid Violet S 4BN
Ravi Acid Violet 4B
Triacid Violet 4BN
FD&C Violet No. 1
Old Japan Violet 1
Old Japan Purple 1
Water Violet 1
Orbacid Violet S 4B
Orient Water Violet 1
Serva Violet 49
Atlantic Acid Violet 4BNS
Acid Violet 4BNP
Pergacid Violet 2B
Acid Violet 5BN
Food Violet 2
Acid Violet 49
Violet No. 1
Benzyl Violet 4B
Acid Violet
Acid Violet S
Wool Violet 5BN
Wool Violet 4BN
A.F. Violet No. 1
11386 Violet
Violet 6B
Tertracid Brilliant Violet 6B
Kiton Violet 4BNS
Hidacid Wool Violet 5B
FD and C Violet No. 1
FD and C Violet 1
Fast Acid Violet 5BN
Coomassie Violet
C.I. Food Violet 2
Benzyl Violet 3B
Benzyl Violet
D And C Violet No. 1
Aizen Acid Violet 5BH
Acilan Violet S 4BN
Acid Violet 6B
Acid Fast Violet 5BN
C.I. 42640
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
Acid Violet 5B
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
C.I. Acid Violet 49, sodium salt
C.I. Acid Violet 49
Acid Violet 23184
Pacid Violet 4BS
Kenanthrol Violet 4BNS
Dinacid Violet 4B
Borunil Violet A-6B
Lowalan Violet 49
Monacid Violet 4BS
Libacid Violet L4BS
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)
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 |
