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Molecule
Sodium 4,5-Dihydroxy-3,6-Bis[2-(2-Sulfophenyl)Diazenyl]-2,7-Naphthalenedisulfonate (4:1)
CAS: 68504-35-8 · C22H16N4Na4O14S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68504-35-8
- Molecular Formula
- C22H16N4Na4O14S4
- Molecular Mass
- 780.61 g/mol
Identifiers
CAS Registry Number
68504-35-8
SMILES
O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O.[Na].[Na].[Na].[Na]
InChI Key
ICEUYUOXSNZQAP-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N4O14S4.4Na/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34;;;;/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;
Names and Synonyms
- Sodium 4,5-Dihydroxy-3,6-Bis[2-(2-Sulfophenyl)Diazenyl]-2,7-Naphthalenedisulfonate (4:1) Systematic Name
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazenyl]-, sodium salt (1:4) Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3,6-bis[(2-sulfophenyl)azo]-, tetrasodium salt Synonym
- Sodium 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonate (4:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 780.61 g/mol | CAS Common Chemistry |
| 780.6120000000004 g/mol | RDKit | |
| 780.612 g/mol | RDKit | |
| 784.616 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=CC1N=NC2=C(O)C=3C(O)=C(N=NC=4C=CC=CC4S(=O)(=O)O)C(=CC3C=C2S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H16N4O14S4.4Na/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34;;;;/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=ICEUYUOXSNZQAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazenyl]-2,7-naphthalenedisulfonate (4:1) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 307.38 Ų | RDKit |
| LogP | 2.5454000000000008 | RDKit |
| 2.5454 | RDKit | |
| Molar Refractivity | 170.7879999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 779.9136623120003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 780.61 g/mol. Edit any field — others recompute live.
