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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
Names and Synonyms:
Fast Green Fcf
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
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)
Fast Green FCF
C.I. Food Green 3, disodium salt
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
C.I. Food Green 3
C.I. 42053
FD and C Green No. 3
Food Green 3
FD&C Green No. 3
Japan Green 3
Japan Green No. 3
FDC Green 3
Food Green No. 3
NSC 379443
Japan Food Green No. 3
Green No. 3
Fast Green
Fast Green E 143
E 143
Puricolor Green U 3
Identifiers:
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:
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);;
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 810.88 g/mol | CAS Common Chemistry |
| 810.8800000000001 g/mol | RDKit | |
| 810.132746912 g/mol | RDKit | |
| 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 |
| LogP | 5.183900000000005 | RDKit |
| Molar Refractivity | 210.1537999999996 | RDKit |
