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Molecule
Fast Green Fcf
CAS: 2353-45-9 · C37H36N2Na2O10S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2353-45-9
- Molecular Formula
- C37H36N2Na2O10S3
- Molecular Mass
- 810.88 g/mol
Identifiers
CAS Registry Number
2353-45-9
SMILES
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=O)C=C2S(=O)(=O)O)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.[Na].[Na]
InChI Key
YRUZSVVTJGOHFT-UHFFFAOYSA-N
InChI
InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;
Names and Synonyms
- Fast Green Fcf Common Name
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt Synonym
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2) Synonym
- Fast Green FCF Synonym
- C.I. Food Green 3, disodium salt Synonym
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, disodium salt Synonym
- C.I. Food Green 3 Synonym
- C.I. 42053 Synonym
- FD and C Green No. 3 Synonym
- Food Green 3 Synonym
- FD&C Green No. 3 Synonym
- Japan Green 3 Synonym
- Japan Green No. 3 Synonym
- FDC Green 3 Synonym
- Food Green No. 3 Synonym
- NSC 379443 Synonym
- Japan Food Green No. 3 Synonym
- Green No. 3 Synonym
- Fast Green Synonym
- Fast Green E 143 Synonym
- E 143 Synonym
- Puricolor Green U 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 810.88 g/mol | CAS Common Chemistry |
| 810.8800000000001 g/mol | RDKit | |
| 812.875 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C5=CC=C(O)C=C5S(=O)(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);; | CAS Common Chemistry |
| InChI Key | InChIKey=YRUZSVVTJGOHFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fast Green FCF | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 186.65999999999997 Ų | RDKit |
| 186.66 Ų | RDKit | |
| LogP | 5.183900000000005 | RDKit |
| 5.1839 | RDKit | |
| Molar Refractivity | 210.1537999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1622 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 810.132746912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 810.88 g/mol. Edit any field — others recompute live.
