Lissamine Green
PubChem CID: 5182671
Connections displayed (default: 10).
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| Compound Synonyms | Lissamine Green, Erio green, 11096-63-2, 3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate, verde lisamina, Lissamina Verde, Vert Lissamine, Fast light green, Verde di lissamina |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[[4-[(2-chlorophenyl)-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | True |
| Molecular Formula | C37H34ClN2O6S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZMRYBLIGYQPPP-UHFFFAOYSA-M |
| Fcsp3 | 0.1621621621621621 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Lissamine Green |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 701.155 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 701.155 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 702.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.0464988 |
| Inchi | InChI=1S/C37H35ClN2O6S2/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46)/p-1 |
| 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=C5Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients