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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
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
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 BB
Synonym
Direct Blue 6
Synonym
Benzo Blue 2B
Synonym
Direct Sky Blue K
Synonym
Diamine Blue
Synonym
Direct Blue 2BA
Synonym
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 936.8000000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 935.9824105680003 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 60 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 16 count | RDKit |
| Hydrogen Bond Donors | 8 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 359.4200000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.530000000000003 | RDKit |
| 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 None | 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);;;; None | Legacy Database |
| cas-inchi-key | InChIKey=UKVHXSMZSGUHFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Blue 6 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 222.5547999999999 | RDKit |