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C.I. Acid Blue 1
CAS: 116-95-0 | C27H32N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-95-0
Molecular Formula:
C27H32N2O6S2
Molecular Mass:
544.70 g/mol
Names and Synonyms:
C.I. Acid Blue 1
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt
C.I. Acid Blue 1
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt
Identifiers:
SMILES:
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1
InChI:
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
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 | 544.70 g/mol | CAS Common Chemistry |
| 544.6950000000002 g/mol | RDKit | |
| 544.1701787439998 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])C1=CC(=CC=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/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=IKHKJYWPWWBSFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Acid Blue 1 | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.82 Ų | RDKit |
| LogP | 4.104800000000004 | RDKit |
| Molar Refractivity | 144.87419999999983 | RDKit |
