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Molecule
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
Identifiers
CAS Registry Number
68921-42-6
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 Key
IABOFWNBSBFGGI-UHFFFAOYSA-N
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);
Names and Synonyms
- Japan Blue 1 Aluminum Lake Common Name
- 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:?) Synonym
- 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 Synonym
- 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 Synonym
- FD and C Blue No. 1 Lake Synonym
- C.I. Food Blue 2 aluminum lake Synonym
- C.I. 42090:2 Synonym
- C.I. Food Blue 2:1 Synonym
- Japan Blue 1 aluminum lake Synonym
- Pigment Blue 78 Synonym
- C.I. Pigment Blue 78 Synonym
- FD&C Blue #1 Aluminum Lake Synonym
- FD&C Blue No. 1 aluminum lake Synonym
- D&C Blue No. 1 aluminum lake Synonym
- Brilliant Blue FCF Lake Synonym
- Brilliant Blue FCF-L Synonym
- Blue 1 lake Synonym
- Brilliant Blue FCF aluminum lake Synonym
- Lake Brilliant Blue Synonym
- Brilliant blue aluminum lake Synonym
- SWD 4733 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 775.88 g/mol | CAS Common Chemistry |
| 775.8830000000004 g/mol | RDKit | |
| 775.883 g/mol | RDKit | |
| 778.886 g/mol | chempirical lib | |
| 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 |
| 5.3313 | RDKit | |
| Molar Refractivity | 199.6527999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1622 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 775.1398323620001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 775.88 g/mol. Edit any field — others recompute live.
