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Direct Blue 15
CAS: 2429-74-5 | C34H28N6Na4O16S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2429-74-5
Molecular Formula:
C34H28N6Na4O16S4
Molecular Weight:
996.8520000000002 g/mol
Names and Synonyms:
Direct Blue 15
Synonym
2,7-Naphthalenedisulfonic acid, 3,3′-[(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[5-amino-4-hydroxy-, sodium salt (1:4)
Synonym
Direct Sky Blue
Synonym
2,7-Naphthalenedisulfonic acid, 3,3′-[(3,3′-dimethoxy[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt
Synonym
C.I. Direct Blue 15
Synonym
C.I. 24400
Synonym
Airedale Blue D
Synonym
Aizen Direct Sky Blue 5BH
Synonym
Amanil Sky Blue
Synonym
Atlantic Sky Blue A
Synonym
Atul Direct Sky Blue
Synonym
Azine Sky Blue 5B
Synonym
Belamine Sky Blue A
Synonym
Benzanil Sky Blue
Synonym
Benzo Sky Blue S
Synonym
Benzo Sky Blue A-CF
Synonym
Chloramine Sky Blue A
Synonym
Chloramine Sky Blue 4B
Synonym
Chrome Leather Pure Blue
Synonym
Cresotine Pure Blue
Synonym
Diacotton Sky Blue 5B
Synonym
Diamine Sky Blue
Synonym
Diaphtamine Pure Blue
Synonym
Diazol Pure Blue 4B
Synonym
Diphenyl Brilliant Blue
Synonym
Diphenyl Sky Blue 6B
Synonym
Direct Blue 10G
Synonym
Direct Blue 15
Synonym
Direct Blue HH
Synonym
Direct Pure Blue M
Synonym
Direct Sky Blue A
Synonym
Enianil Pure Blue AN
Synonym
Fenamin Sky Blue
Synonym
Hispamin Sky Blue 3B
Synonym
Kayaku Direct Sky Blue 5B
Synonym
Mitsui Direct Sky Blue 5B
Synonym
Naphtamine Blue 10G
Synonym
Niagara Blue 4B
Synonym
Niagara Sky Blue
Synonym
Nippon Direct Sky Blue
Synonym
Nitto Direct Sky Blue 5B
Synonym
Phenamine Sky Blue A
Synonym
Shikiso Direct Sky Blue 5B
Synonym
Sky Blue 4B
Synonym
Sky Blue 5B
Synonym
Tertrodirect Blue F
Synonym
Vondacel Blue HH
Synonym
Pontamine Sky Blue 5BX
Synonym
Direct Sky Blue 5B
Synonym
Cartasol Blue 2GF
Synonym
Diamine Blue 6B
Synonym
Direct Pure Blue
Synonym
Paper Blue S
Synonym
Kayafect Blue Y
Synonym
Aizen Direct Sky Blue 5B
Synonym
Nippon Sky Blue
Synonym
Oxamine Sky Blue 5B
Synonym
Direct Blue FFN
Synonym
Direct Lake Blue 5B
Synonym
Direct Blue FFN-B 15
Synonym
Resacor Blue 2F
Synonym
Methyl Violet 5BN
Synonym
Lake Blue 5B
Synonym
Identifiers:
SMILES:
COc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;
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 | 996.8520000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 996.0035399360002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 64 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 18 count | RDKit |
| Hydrogen Bond Donors | 8 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 11 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 377.88 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.547200000000002 | RDKit |
| molecular_mass | 996.85 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Direct_Blue_15 None | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC=3C=CC(=CC3OC)C4=CC=C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)C(OC)=C4)C(=CC2=C1)S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;; None | Legacy Database |
| cas-inchi-key | InChIKey=DMIFRONOSFLVBR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Blue 15 None | Legacy Database |
| wikipedia-name | Direct Blue 15 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 235.65879999999987 | RDKit |