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Acid Blue 3
CAS: 3536-49-0 | C27H32CaN2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3536-49-0
Molecular Formula:
C27H32CaN2O7S2
Molecular Mass:
600.77 g/mol
Names and Synonyms:
Acid Blue 3
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, calcium salt (2:1)
C.I. Acid Blue 3
C.I. Acid Blue 3, calcium salt (2:1)
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, calcium salt (2:1)
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Cogilor Blue 517.11
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Vibracolor Blue FBL 5
Identifiers:
SMILES:
CCN(CC)c1ccc(C(C2=CC(=O)C(S(=O)(=O)[O-])=CC2=S(=O)(O)O)=C2C=CC(=[N+](CC)CC)C=C2)cc1.[Ca]
InChI:
InChI=1S/C27H32N2O7S2.Ca/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);
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 | 600.77 g/mol | CAS Common Chemistry |
| 600.7720000000003 g/mol | RDKit | |
| 600.1276843439998 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=S(=O)([O-])C1=CC(=C(O)C=C1C(C2=CC=C(C=C2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C27H32N2O7S2.Ca/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36); | CAS Common Chemistry |
| InChI Key | InChIKey=KJRBDMBNCBFVAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Blue 3 | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 138.05 Ų | RDKit |
| LogP | 2.865900000000001 | RDKit |
| Molar Refractivity | 156.5835999999998 | RDKit |
