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Green S
CAS: 3087-16-9 | C27H26N2NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3087-16-9
Molecular Formula:
C27H26N2NaO7S2
Molecular Weight:
577.6360000000002 g/mol
Names and Synonyms:
Green S
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)
C.I. Acid Green 50
Lissamine Green BN
C.I. Acid Green 50, monosodium salt
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
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
12078 Green
C.I. 44090
Acidal Wool Green BS
Acid Brilliant Green BS
Acid Leather Green S
Acilan Green BS
Amacid Wool Green S
Bucacid Wool Green
Calcocid Green S
Calcocid Green SB
C.I. Food Green 4
Edicol Supra Green B
Erio Green S
Green S
Hexacol Green S
Hidacid Wool Green
Kiton Green S
Naphthazine Green S
Pharmacid Green S
Sumitomo Wool Green S
Unitertracid Green BS
Vondacid Green S
Water Green SX
Wool Green BS
Wool Green BSNA
Wool Green MS
Wool Green SG
Edicol Supra Green BS
Wool Green S
Lissamine Green B
Wool Green SF
Ariavit Green S
Brilliant Acid Green BS
Green H 002
Acid Green 50
Water Green 176558
Acid Green BS
Eurocert Green S 312524
Dycosacid Green BS
Acid Green RS
E 142
Green S 44090
H 002
Identifiers:
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:
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 577.64 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Green_S None | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=WCPVWGORDJAZNB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | C.I. Acid Green 50 None | Legacy Database |
| wikipedia-name | Green S None | Legacy Database |
| LogP | 2.1719 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 577.6360000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 577.1079124519999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 39 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 138.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 154.28159999999977 | RDKit |
