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Molecule
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
Identifiers
CAS Registry Number
3536-49-0
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 Key
KJRBDMBNCBFVAS-UHFFFAOYSA-N
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);
Names and Synonyms
- Acid Blue 3 Synonym
- 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) Synonym
- C.I. Acid Blue 3 Synonym
- C.I. Acid Blue 3, calcium salt (2:1) Synonym
- 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) Synonym
- Patent Blue V Synonym
- C.I. 42051 Synonym
- Acidal Carmine V Synonym
- Carmine Blue V Synonym
- C.I. Food Blue 5 Synonym
- Dai-ei Acid Pure Blue VX Synonym
- Merantine Blue V Synonym
- Mitsui Acid Pure Blue VX Synonym
- New Patent Blue A-CE Extra Synonym
- New Patent Blue Extra Pure A Synonym
- Patent Blue V Carmine Blue V Synonym
- Solar Pure Blue VX Synonym
- Acid Blue 3 Synonym
- Patent Blue Synonym
- Blue ZN 3 Synonym
- E 131 Synonym
- Ariavit Patent Blue V Synonym
- Vitasyn Patent Blue V 50 Synonym
- Vitasyn Patent Blue V 85 Synonym
- Sicovit Patent Blue 85E131 Synonym
- Food Blue 5 Synonym
- Patent Blue V Sodium Salt 36001 Synonym
- Patent Blue V Calcium Salt 36017 Synonym
- Patent Blue V Calcium Salt 90146 Synonym
- Cogilor Blue 517.11 Synonym
- E 131 Patent Blue Synonym
- Patent Blue V Calcium Salt Synonym
- Vibracolor Blue FBL 5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 600.77 g/mol | CAS Common Chemistry |
| 600.7720000000003 g/mol | RDKit | |
| 600.772 g/mol | RDKit | |
| 602.774 g/mol | chempirical lib | |
| 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 |
| 2.8659 | RDKit | |
| Molar Refractivity | 156.5835999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 600.1276843439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 600.77 g/mol. Edit any field — others recompute live.
