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Molecule
Water Green SX
CAS: 3087-16-9 · C27H26N2NaO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3087-16-9
- Molecular Formula
- C27H26N2NaO7S2
- Molecular Mass
- 577.64 g/mol
Identifiers
CAS Registry Number
3087-16-9
SMILES
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)C2=C3C=CC(=S(=O)([O-])O)C=C3C=C(S(=O)(=O)O)C2=O)cc1.[Na]
InChI Key
WCPVWGORDJAZNB-UHFFFAOYSA-N
InChI
InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);
Names and Synonyms
- Water Green SX Synonym
- Wool Green BS Synonym
- Wool Green BSNA Synonym
- Green S Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, sodium salt (1:1) Synonym
- C.I. Acid Green 50 Synonym
- Lissamine Green BN Synonym
- C.I. Acid Green 50, monosodium salt Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, hydroxide, inner salt, monosodium salt Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, inner salt, monosodium salt Synonym
- 12078 Green Synonym
- C.I. 44090 Synonym
- Acidal Wool Green BS Synonym
- Acid Brilliant Green BS Synonym
- Acid Leather Green S Synonym
- Acilan Green BS Synonym
- Amacid Wool Green S Synonym
- Bucacid Wool Green Synonym
- Calcocid Green S Synonym
- Calcocid Green SB Synonym
- C.I. Food Green 4 Synonym
- Edicol Supra Green B Synonym
- Erio Green S Synonym
- Green S Synonym
- Hexacol Green S Synonym
- Hidacid Wool Green Synonym
- Kiton Green S Synonym
- Naphthazine Green S Synonym
- Pharmacid Green S Synonym
- Sumitomo Wool Green S Synonym
- Unitertracid Green BS Synonym
- Vondacid Green S Synonym
- Wool Green MS Synonym
- Wool Green SG Synonym
- Edicol Supra Green BS Synonym
- Wool Green S Synonym
- Lissamine Green B Synonym
- Wool Green SF Synonym
- Ariavit Green S Synonym
- Brilliant Acid Green BS Synonym
- Green H 002 Synonym
- Acid Green 50 Synonym
- Water Green 176558 Synonym
- Acid Green BS Synonym
- Eurocert Green S 312524 Synonym
- Dycosacid Green BS Synonym
- Acid Green RS Synonym
- E 142 Synonym
- Green S 44090 Synonym
- H 002 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.64 g/mol | CAS Common Chemistry |
| 577.6360000000002 g/mol | RDKit | |
| 577.636 g/mol | RDKit | |
| 578.63 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Green_S | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(C1O)C(C3=CC=C(C=C3)N(C)C)=C4C=CC(C=C4)=[N+](C)C)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36); | CAS Common Chemistry |
| InChI Key | InChIKey=WCPVWGORDJAZNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Acid Green 50 | CAS Common Chemistry |
| Green S | CAS Common Chemistry | |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 138.05 Ų | RDKit |
| LogP | 2.1719 | RDKit |
| Molar Refractivity | 154.28159999999977 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1481 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 577.1079124519999 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
180
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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 = 577.64 g/mol. Edit any field — others recompute live.
