C.I. Acid Green 3
CAS: 4680-78-8
| 1 | Acid Green 3 |
| 2 | Guinea green B |
| 3 | C.I. ACID GREEN 3 |
| 4 | Pontacyl Green B |
| 5 | FD&C Green no. 1 |
Guinee green B is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has a role as a fluorochrome, a food colouring and a histological dye. It contains a Guinee green B(1-).
| Molecular Formula | C37H35N2NaO6S2 |
|---|---|
| Canonical SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] |
| Isomeric SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+] |
| Molecular Weight | 690.8000 |
| InChIKey | XKTMIJODWOEBKO-UHFFFAOYSA-M |
| InChI | InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1 |
| XLogP | 0.0000 |
| ExactMass | 690.1834 |
| MonoisotopicMass | 690.1834 |
| TPSA | 137.0000 |
| Complexity | 1250.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 7 |
| RotatableBondCount | 9 |
| HeavyAtomCount | 48 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 2 |
| PatentCount | 4106 |
| PatentFamilyCount | 2059 |
| LiteratureCount | 37 |