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Paramine Black BH
CAS: 2429-73-4 | C32H24N6Na3O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2429-73-4
- Molecular Formula
- C32H24N6Na3O11S3
- Molecular Mass
- 833.75 g/mol
Identifiers
CAS Registry Number
2429-73-4
SMILES
Nc1ccc2cc(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)c2c1.[Na].[Na].[Na]
InChI Key
ISKHIWSUDPZKOU-UHFFFAOYSA-N
InChI
InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;
Names and Synonyms
- Paramine Black BH Synonym
- Phenazo Black BH Synonym
- Pheno Navy Blue Synonym
- 2,7-Naphthalenedisulfonic Acid, 5-Amino-3-[2-[4′-[2-(7-Amino-1-Hydroxy-3-Sulfo-2-Naphthalenyl)Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-4-Hydroxy-, Sodium Salt (1:3) Synonym
- Brasilazol Black BH Synonym
- Blue BH Synonym
- 2,7-Naphthalenedisulfonic acid, 5-amino-3-[2-[4′-[2-(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-4-hydroxy-, sodium salt (1:3) Synonym
- C.I. Direct Blue 2, trisodium salt Synonym
- Direct Diazo Black S Synonym
- C.I. Direct Blue 2 Synonym
- 2,7-Naphthalenedisulfonic acid, 5-amino-3-[[4′-[(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo][1,1′-biphenyl]-4-yl]azo]-4-hydroxy-, trisodium salt Synonym
- C.I. 22590 Synonym
- Airedale Black BHD Synonym
- Aizen Direct Black BH Synonym
- Altazine Black BH Synonym
- Amanil Developed Black BHSW Synonym
- Atul Developed Black BT Synonym
- Azine Diazo Black BHK Synonym
- Azocard Blue BH Synonym
- Azomine Black BH Synonym
- Belamine Diazo Black BH Synonym
- Bencidal Navy Blue BH Synonym
- Benzanil Black BH Synonym
- Benzo Black Blue BH Synonym
- Benzo Black Blue FBH Synonym
- Calcoloid Diazo Black BHL Synonym
- Calcomine Diazo Black BHD Synonym
- Calcomine Diazo Black BTCW Synonym
- Chloramine Black BH Synonym
- Chlorazol Black BH Synonym
- Chlorazol Leather Black BH Synonym
- Chrome Leather Black BH Synonym
- Chrome Leather Black CR Synonym
- Chrome Leather Black DS Synonym
- Chrome Leather Dark Blue BHM Synonym
- Cutamin Dark Blue CB Synonym
- Diacotton Black BH Synonym
- Diamine Black BH Synonym
- Diamine Black BHM Synonym
- Diaminogene Velour Black B Synonym
- Dianil Dark Blue H Synonym
- Diaphtamine Black BH Synonym
- Diazine Black H Synonym
- Diazine Black BHC Synonym
- Diazine Black HDW Synonym
- Diazine Black HNJ Synonym
- Diazo Black BH Synonym
- Diazo Black BHN-CF Synonym
- Diazo Black BHSW Synonym
- Diazo Black BHSWK Synonym
- Diazo Black CR Synonym
- Diazo Direct Black N Synonym
- Diazo Fast Black BH Synonym
- Diazo Fast Black MBH Synonym
- Diazol Black BH Synonym
- Diazo Navy Blue BH Synonym
- Diazophenyl Black BH Synonym
- Diphenyl Blue Black GHS Synonym
- Diphenyl Blue Black MBH Synonym
- Direct Black BH Synonym
- Direct Blue Black BH Synonym
- Direct Dark Blue BH Synonym
- Direct Diazo Black Synonym
- Direct Navy Blue BH Synonym
- Eniazol Blue Black BHN Synonym
- Fenamin Navy Blue H Synonym
- Direct Diazo Black C Synonym
- Direct Diazo Black N Synonym
- Fixanol Blue BH Synonym
- Indoxine KL Synonym
- Japanol Black BHK Synonym
- Kayaku Direct Black BH Synonym
- Melantherine BH Synonym
- Melantherine BHX Synonym
- Mitsui Direct Black BH Synonym
- Navy Blue EMBL Synonym
- Neklamin Black BH Synonym
- Pontamine Deep Blue BH Synonym
- Pontamine Diazo Black BHSW Synonym
- Symulon Direct Black BH Synonym
- Tertrodirect Black BH Synonym
- Tertrodirect Black BHS Synonym
- Union Fast Navy Blue DS Synonym
- Vondacel Dark Blue BH Synonym
- Zambesi Dark Blue BH Synonym
- Orbamin Black BH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 833.75 g/mol | CAS Common Chemistry |
| 833.7460000000003 g/mol | RDKit | |
| 833.746 g/mol | RDKit | |
| 836.749 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC3=CC=C(C=C3)C4=CC=C(N=NC=5C(O)=C6C=C(N)C=CC6=CC5S(=O)(=O)O)C=C4)C(=CC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;; | CAS Common Chemistry |
| InChI Key | InChIKey=ISKHIWSUDPZKOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 5-amino-3-[2-[4′-[2-(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-4-hydroxy-, sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 305.04999999999995 Ų | RDKit |
| 305.05 Ų | RDKit | |
| LogP | 5.664100000000006 | RDKit |
| 5.6641 | RDKit | |
| Molar Refractivity | 206.98619999999988 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 833.0358264280002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
