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Molecule
2-Naphthalenesulfonic Acid, 7,7′-(Carbonyldiimino)Bis[4-Hydroxy-, Sodium Salt (1:2)
CAS: 20324-87-2 · C21H16N2Na2O9S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20324-87-2
- Molecular Formula
- C21H16N2Na2O9S2
- Molecular Mass
- 550.48 g/mol
Identifiers
CAS Registry Number
20324-87-2
SMILES
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI Key
XLIPHHWWFKHEIR-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N2O9S2.2Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);;
Names and Synonyms
- 2-Naphthalenesulfonic Acid, 7,7′-(Carbonyldiimino)Bis[4-Hydroxy-, Sodium Salt (1:2) Synonym
- 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2) Synonym
- 2-Naphthalenesulfonic acid, 7,7′-ureylenebis[4-hydroxy-, disodium salt Synonym
- 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, disodium salt Synonym
- AMI 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.48 g/mol | CAS Common Chemistry |
| 550.4780000000002 g/mol | RDKit | |
| 550.478 g/mol | RDKit | |
| 552.48 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O)NC=3C=CC4=C(O)C=C(C=C4C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H16N2O9S2.2Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);; | CAS Common Chemistry |
| InChI Key | InChIKey=XLIPHHWWFKHEIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 190.32999999999998 Ų | RDKit |
| 190.33 Ų | RDKit | |
| LogP | 2.7799999999999994 | RDKit |
| 2.78 | RDKit | |
| Molar Refractivity | 135.0042 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 550.009260652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 550.48 g/mol. Edit any field — others recompute live.
