N'-[(1E,4E)-6-(aminomethylideneamino)-1-(3,4-dimethoxyphenyl)hexa-1,4-dien-3-yl]methanimidamide
PubChem CID: 5317853
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| Topological Polar Surface Area | 95.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N'-[(1E,4E)-6-(aminomethylideneamino)-1-(3,4-dimethoxyphenyl)hexa-1,4-dien-3-yl]methanimidamide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C16H22N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JENSDRCOEGISIS-BDWKERMESA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 8.0 |
| Compound Name | N'-[(1E,4E)-6-(aminomethylideneamino)-1-(3,4-dimethoxyphenyl)hexa-1,4-dien-3-yl]methanimidamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 302.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.296061781818182 |
| Inchi | InChI=1S/C16H22N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h3-8,10-12,14H,9H2,1-2H3,(H2,17,19)(H2,18,20)/b4-3+,7-5+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(/C=C/CN=CN)N=CN)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Crispus (Plant) Rel Props:Source_db:cmaup_ingredients