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Japan Blue 1 Aluminum Lake
CAS: 68921-42-6 | C37H36AlN2O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68921-42-6
Molecular Formula:
C37H36AlN2O9S3
Molecular Mass:
775.88 g/mol
Names and Synonyms:
Japan Blue 1 Aluminum Lake
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, aluminum salt (1:?)
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, aluminum salt
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, aluminum salt
FD and C Blue No. 1 Lake
C.I. Food Blue 2 aluminum lake
C.I. 42090:2
C.I. Food Blue 2:1
Japan Blue 1 aluminum lake
Pigment Blue 78
C.I. Pigment Blue 78
FD&C Blue #1 Aluminum Lake
FD&C Blue No. 1 aluminum lake
D&C Blue No. 1 aluminum lake
Brilliant Blue FCF Lake
Brilliant Blue FCF-L
Blue 1 lake
Brilliant Blue FCF aluminum lake
Lake Brilliant Blue
Brilliant blue aluminum lake
SWD 4733
Identifiers:
SMILES:
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Al]
InChI:
InChI=1S/C37H36N2O9S3.Al/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 775.88 g/mol | CAS Common Chemistry |
| 775.8830000000004 g/mol | RDKit | |
| 775.1398323620001 g/mol | RDKit | |
| Canonical SMILES | [Al].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C=5C=CC=CC5S(=O)(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C37H36N2O9S3.Al/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48); | CAS Common Chemistry |
| InChI Key | InChIKey=IABOFWNBSBFGGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Japan Blue 1 aluminum lake | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 172.19 Ų | RDKit |
| LogP | 5.331300000000005 | RDKit |
| Molar Refractivity | 199.6527999999996 | RDKit |
