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Calcomine Blue 2B
CAS: 2602-46-2 | C32H24N6Na4O14S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2602-46-2
Molecular Formula:
C32H24N6Na4O14S4
Molecular Weight:
936.8000000000003 g/mol
Names and Synonyms:
Calcomine Blue 2B
Direct Blue 6
2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(2,1-diazenediyl)]bis[5-amino-4-hydroxy-, sodium salt (1:4)
C.I. Direct Blue 6
C.I. Direct Blue 6, tetrasodium salt
2,7-Naphthalenedisulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt
1-Naphthol-3,6-disulfonic acid, 2,2′-(4,4′-biphenylylenebisazo)bis[8-amino-, tetrasodium salt
Blue 2B
C.I. 22610
Airedale Blue 2BD
Aizen Direct Blue 2BH
Amanil Blue 2BX
Atlantic Blue 2B
Atul Direct Blue 2B
Azocard Blue 2B
Azomine Blue 2B
Belamine Blue 2B
Bencidal Blue 2B
Benzanil Blue 2B
Benzo Blue BBA-CF
Benzo Blue BBN-CF
Benzo Blue GS
Blue 2B salt
Brasilamina Blue 2B
Chloramine Blue 2B
Chlorazol Blue B
Chlorazol Blue BP
Chrome Leather Blue 2B
Cresotine Blue 2B
Diacotton Blue BB
Diamine Blue 2B
Diamine Blue BB
Diaphtamine Blue BB
Diazine Blue 2B
Diazol Blue 2B
Diphenyl Blue M 2B
Diphenyl Blue 2B
Diphenyl Blue KF
Direct Blue A
Direct Blue M 2B
Direct Blue 2B
Direct Blue GS
Enianil Blue 2BN
Fenamin Blue 2B
Fixanol Blue 2B
Hispamin Blue 2B
Indigo Blue 2B
Kayaku Direct Blue BB
Mitsui Direct Blue 2BN
Naphtamine Blue 2B
Nippon Blue BB
Paramine Blue 2B
Phenamine Blue BB
Pheno Blue 2B
Pontamine Blue BB
Tertrodirect Blue 2B
Vondacel Blue 2B
Niagara Blue 2B
Direct Blue K
Direct Blue BB
Direct Blue 6
Benzo Blue 2B
Direct Sky Blue K
Diamine Blue
Direct Blue 2BA
Identifiers:
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:
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);;;;
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 936.80 g/mol | Legacy Database |
| cas-canonical-smile | [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 | Legacy Database | |
| cas-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);;;; | Legacy Database | |
| cas-inchi-key | InChIKey=UKVHXSMZSGUHFZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Direct Blue 6 | Legacy Database | |
| LogP | 4.530000000000003 | RDKit | |
| Molecular | Molecular Weight | 936.8000000000003 g/mol | RDKit |
| Exact | Exact Molecular Weight | 935.9824105680003 g/mol | RDKit |
| Heavy | Heavy Atom Count | 60 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 16 count | RDKit |
| Hydrogen Bond Donors | 8 count | RDKit | |
| Rotatable | Rotatable Bonds | 9 count | RDKit |
| Aromatic | Aromatic Ring Count | 6 count | RDKit |
| Topological | Topological Polar Surface Area | 359.4200000000001 Ų | RDKit |
| Molar | Molar Refractivity | 222.5547999999999 | RDKit |
