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Molecule
Direct Blue BB
CAS: 2602-46-2 · C32H24N6Na4O14S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2602-46-2
- Molecular Formula
- C32H24N6Na4O14S4
- Molecular Mass
- 936.80 g/mol
Identifiers
CAS Registry Number
2602-46-2
SMILES
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12.[Na].[Na].[Na].[Na]
InChI Key
UKVHXSMZSGUHFZ-UHFFFAOYSA-N
InChI
InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;
Names and Synonyms
- Direct Blue BB Synonym
- Direct Blue 6 Synonym
- 2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(2,1-diazenediyl)]bis[5-amino-4-hydroxy-, sodium salt (1:4) Synonym
- C.I. Direct Blue 6 Synonym
- C.I. Direct Blue 6, tetrasodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt Synonym
- 1-Naphthol-3,6-disulfonic acid, 2,2′-(4,4′-biphenylylenebisazo)bis[8-amino-, tetrasodium salt Synonym
- Blue 2B Synonym
- C.I. 22610 Synonym
- Airedale Blue 2BD Synonym
- Aizen Direct Blue 2BH Synonym
- Amanil Blue 2BX Synonym
- Atlantic Blue 2B Synonym
- Atul Direct Blue 2B Synonym
- Azocard Blue 2B Synonym
- Azomine Blue 2B Synonym
- Belamine Blue 2B Synonym
- Bencidal Blue 2B Synonym
- Benzanil Blue 2B Synonym
- Benzo Blue BBA-CF Synonym
- Benzo Blue BBN-CF Synonym
- Benzo Blue GS Synonym
- Blue 2B salt Synonym
- Brasilamina Blue 2B Synonym
- Calcomine Blue 2B Synonym
- Chloramine Blue 2B Synonym
- Chlorazol Blue B Synonym
- Chlorazol Blue BP Synonym
- Chrome Leather Blue 2B Synonym
- Cresotine Blue 2B Synonym
- Diacotton Blue BB Synonym
- Diamine Blue 2B Synonym
- Diamine Blue BB Synonym
- Diaphtamine Blue BB Synonym
- Diazine Blue 2B Synonym
- Diazol Blue 2B Synonym
- Diphenyl Blue M 2B Synonym
- Diphenyl Blue 2B Synonym
- Diphenyl Blue KF Synonym
- Direct Blue A Synonym
- Direct Blue M 2B Synonym
- Direct Blue 2B Synonym
- Direct Blue GS Synonym
- Enianil Blue 2BN Synonym
- Fenamin Blue 2B Synonym
- Fixanol Blue 2B Synonym
- Hispamin Blue 2B Synonym
- Indigo Blue 2B Synonym
- Kayaku Direct Blue BB Synonym
- Mitsui Direct Blue 2BN Synonym
- Naphtamine Blue 2B Synonym
- Nippon Blue BB Synonym
- Paramine Blue 2B Synonym
- Phenamine Blue BB Synonym
- Pheno Blue 2B Synonym
- Pontamine Blue BB Synonym
- Tertrodirect Blue 2B Synonym
- Vondacel Blue 2B Synonym
- Niagara Blue 2B Synonym
- Direct Blue K Synonym
- Direct Blue 6 Synonym
- Benzo Blue 2B Synonym
- Direct Sky Blue K Synonym
- Diamine Blue Synonym
- Direct Blue 2BA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 936.80 g/mol | CAS Common Chemistry |
| 936.8000000000003 g/mol | RDKit | |
| 936.8 g/mol | RDKit | |
| 940.804 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC=3C=CC(=CC3)C4=CC=C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)C=C4)C(=CC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=UKVHXSMZSGUHFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Blue 6 | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 359.4200000000001 Ų | RDKit |
| 359.42 Ų | RDKit | |
| LogP | 4.530000000000003 | RDKit |
| 4.53 | RDKit | |
| Molar Refractivity | 222.5547999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 935.9824105680003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 936.80 g/mol. Edit any field — others recompute live.
