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Molecule
2,7-Naphthalenedisulfonic Acid, 4-Amino-3-[2-[4-[[[4-[2-(2,4-Diaminophenyl)Diazenyl]Phenyl]Sulfonyl]Amino]Phenyl]Diazenyl]-5-Hydroxy-6-(2-Phenyldiazenyl)-, Sodium Salt (1:2)
CAS: 157577-99-6 · C34H28N10Na2O9S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 157577-99-6
- Molecular Formula
- C34H28N10Na2O9S3
- Molecular Mass
- 862.84 g/mol
Identifiers
CAS Registry Number
157577-99-6
SMILES
Nc1ccc(N=Nc2ccc(S(=O)(=O)Nc3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1.[Na].[Na]
InChI Key
OVZZRQRHDKGNRW-UHFFFAOYSA-N
InChI
InChI=1S/C34H28N10O9S3.2Na/c35-20-6-15-27(26(36)18-20)41-38-23-11-13-25(14-12-23)54(46,47)44-24-9-7-22(8-10-24)40-42-32-28(55(48,49)50)16-19-17-29(56(51,52)53)33(34(45)30(19)31(32)37)43-39-21-4-2-1-3-5-21;;/h1-18,44-45H,35-37H2,(H,48,49,50)(H,51,52,53);;
Names and Synonyms
- 2,7-Naphthalenedisulfonic Acid, 4-Amino-3-[2-[4-[[[4-[2-(2,4-Diaminophenyl)Diazenyl]Phenyl]Sulfonyl]Amino]Phenyl]Diazenyl]-5-Hydroxy-6-(2-Phenyldiazenyl)-, Sodium Salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4-[[[4-[2-(2,4-diaminophenyl)diazenyl]phenyl]sulfonyl]amino]phenyl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-amino-3-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]sulfonyl]amino]phenyl]azo]-5-hydroxy-6-(phenylazo)-, disodium salt Synonym
- C.I. 30027 Synonym
- C.I. Acid Black 234 Synonym
- Acid Black 234 Synonym
- Dynacid Black 2N Synonym
- Acid Black NB-G Synonym
- Formo Leather Black Synonym
- Vicoacid Black 234 Synonym
- Colocid Black NB Synonym
- Coriamine Black NB-G Synonym
- Kemacid Black NBG Synonym
- Acid Black NB Synonym
- Lecotan Black GW Synonym
- Apollo Leather Black NGRL Synonym
- Acid Black BA Synonym
- Victalan Black UX Synonym
- Sandal Acid Black NB-G Synonym
- Acid Black NR Synonym
- Dinacid Black NBH Synonym
- Acid Black BG Synonym
- Lecotan Black NGS Synonym
- Acid TSA Black 234 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 862.84 g/mol | CAS Common Chemistry |
| 862.8399999999999 g/mol | RDKit | |
| 864.835 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC2=CC(=C(N=NC3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(N=NC5=CC=C(N)C=C5N)C=C4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C34H28N10O9S3.2Na/c35-20-6-15-27(26(36)18-20)41-38-23-11-13-25(14-12-23)54(46,47)44-24-9-7-22(8-10-24)40-42-32-28(55(48,49)50)16-19-17-29(56(51,52)53)33(34(45)30(19)31(32)37)43-39-21-4-2-1-3-5-21;;/h1-18,44-45H,35-37H2,(H,48,49,50)(H,51,52,53);; | CAS Common Chemistry |
| InChI Key | InChIKey=OVZZRQRHDKGNRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 4-amino-3-[2-[4-[[[4-[2-(2,4-diaminophenyl)diazenyl]phenyl]sulfonyl]amino]phenyl]diazenyl]-5-hydroxy-6-(2-phenyldiazenyl)-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 327.35999999999996 Ų | RDKit |
| 327.36 Ų | RDKit | |
| LogP | 7.0708000000000055 | RDKit |
| 7.0708 | RDKit | |
| Molar Refractivity | 219.09169999999986 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 862.0998240359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 862.84 g/mol. Edit any field — others recompute live.
