2-[3-[4-[4-(Diaminomethylideneamino)butyl]-6,7-dimethoxyisoquinolin-1-yl]propyl]guanidine
PubChem CID: 10069639
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[4-[4-(diaminomethylideneamino)butyl]-6,7-dimethoxyisoquinolin-1-yl]propyl]guanidine |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H31N7O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKRLLRULODTOQU-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.047 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.295 |
| Compound Name | 2-[3-[4-[4-(Diaminomethylideneamino)butyl]-6,7-dimethoxyisoquinolin-1-yl]propyl]guanidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 401.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.254 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5644654137931044 |
| Inchi | InChI=1S/C20H31N7O2/c1-28-17-10-14-13(6-3-4-8-25-19(21)22)12-27-16(7-5-9-26-20(23)24)15(14)11-18(17)29-2/h10-12H,3-9H2,1-2H3,(H4,21,22,25)(H4,23,24,26) |
| Smiles | COC1=C(C=C2C(=C1)C(=CN=C2CCCN=C(N)N)CCCCN=C(N)N)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Braunii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Archidendron Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Brachychiton Populneum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chrysocoma Peduncularis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cucumis Myriocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Narthecium Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Phebalium Ambiens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stachyurus Himalaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Tsuga Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Vernonanthura Pinguis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Vismia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Wedelia Scaberrima (Plant) Rel Props:Source_db:cmaup_ingredients