5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate
PubChem CID: 5750260
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| Compound Synonyms | NS00022736, 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | ONAMMOQWYFWXJY-BUHFOSPRSA-L |
| Fcsp3 | 0.0588235294117647 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]vinyl]benzenesulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.153 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 768.153 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 768.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.620256133333334 |
| Inchi | InChI=1S/C34H30N10O8S2/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)/p-2/b14-13+ |
| Smiles | COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6 |
| Xlogp | 5.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C34H28N10O8S2-2 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients