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Direct Black 22
CAS: 6473-13-8 | C44H35N13Na3O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6473-13-8
Molecular Formula:
C44H35N13Na3O11S3
Molecular Weight:
1087.0149999999999 g/mol
Names and Synonyms:
Direct Black 22
2-Naphthalenesulfonic acid, 6-[2-(2,4-diaminophenyl)diazenyl]-3-[2-[4-[[4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]phenyl]amino]-3-sulfophenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)
2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[p-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthyl]azo]anilino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]phenyl]amino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
C.I. 35435
Aizen Primula Black ACH
Amanil Fast Black FOR
Artificial Silk Black CA
Atlantic Formaldehyde Black GR
Bali Black A
Belaform Black G
Benzanil Fast Black 2G
Benzonerol A
Benzonerol AFA extra
Benzonerol Black VS
Benzonerol VS
Benzonerol VSF
Calcoform Black RN
Carbide Fast Black G
Carbide Fast Black GA
Chlorazol Black GF
Chlorazol Black GFP
Chrome Leather Black GA
C.I. Direct Black 22
Cotton Black MA
Cuprofix Black NF
Dialuminous Black A
Diazol Fast Black J
Diazol Fast Black JN
Direct Artificial Silk Black CA
Direct Black 22
Direct Fast Black C
Direct Fast Black NS
Enianerol CA
Erie Fast Black G
Fenamin Black VA
Formaldehyde Fast Black 2G
Formaldehyde Fast Black G
Formaldehyde Fast Black GA
Formal Fast Black B
Formal Fast Black G
Formal Fast Black GG
Formalide Black GR
Hispamin Fast Dischargeable Black CA
Interchem Formaldehyde Black GDW
Kayarus Black B
Neraldolo DA
Nyanza Fast Black FAM
Pharmaform
Plutoform Black CAD-CF
Plutoform Black CD
Pontamine Fast Black PG
Pontamine Fast Black PGR
Pyrazoline Black
Sumilight Black A
Suprazo Black B
Tertrodirect Black CA
Tetrazo Black MS
Tricufix Black RL
Visco Black NF
Visco Black NFA
Viscoform Black G
Viscose Black CA
Viscose Black COT
Vondacel Black A
Diphenyl Black FG
Pyrazol Black NF
Direct Fast Black B
Direct Fast Black B 160
Pyrazol Black G
Direct Fast Black G
Benzo Black A 250
Kayarus Black B 160
Direct Black CA
Direct Black NBR
Dyrect Black GR
Solar Black 6NBI
Direct Fast Black GF
Everdirect Black VSF
EMPA 132
Everdirect Fast Black VSF 600
Everlight Fast Black VSF 600
Fast Black VSF 600
Direct Black VSF 600
Direct Black GF
Direct Black S
Cibafix Black E-R
Kayarus Black B 300
Direct Fast Blue GF
Identifiers:
SMILES:
Nc1ccc(N=Nc2ccc3cc(S(=O)(=O)O)c(N=Nc4ccc(Nc5ccc(N=Nc6c(S(=O)(=O)O)cc7ccc(N=Nc8ccc(N)cc8N)cc7c6O)cc5S(=O)(=O)O)cc4)c(O)c3c2)c(N)c1.[Na].[Na].[Na]
InChI:
InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;
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 | 1087.0149999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1086.1434197800002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 74 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 21 count | RDKit |
| Hydrogen Bond Donors | 10 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 13 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 8 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 418.55999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 9.735900000000003 | RDKit |
| molecular_mass | 1087.02 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C=1C=C2C=CC(N=NC3=CC=C(N)C=C3N)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(N)C=C8N)C=CC7=CC6S(=O)(=O)O)C=C5S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;; None | Legacy Database |
| cas-inchi-key | InChIKey=YLPKQYMRPUJLDG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Black 22 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 281.33570000000003 | RDKit |
