3H-pseudozoanthoxanthin
PubChem CID: 378916
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| Compound Synonyms | 3H-pseudozoanthoxanthin, NSC662423, 81904-42-9, CHEMBL485674, NZNXUEOMDKEQMO-UHFFFAOYSA-, DTXSID701002292, NSC-662423, NCI60_021613, InChI=1/C14H18N6/c1-8-6-7-9-11(18-14(16-9)19(3)4)12-10(8)17-13(15-2)20(12)5/h6-7H,1-5H3,(H,15,17), N,N,1,4-Tetramethyl-2-(methylimino)-2,3-dihydro-1H-cyclohepta[1,2-d:3,4-d']diimidazol-8-amine |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-N,4-N,12-N,9,13-pentamethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H18N6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZNXUEOMDKEQMO-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.911 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.722 |
| Compound Name | 3H-pseudozoanthoxanthin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.159 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7266080000000006 |
| Inchi | InChI=1S/C14H18N6/c1-8-6-7-9-11(18-14(16-9)19(3)4)12-10(8)17-13(15-2)20(12)5/h6-7H,1-5H3,(H,15,17) |
| Smiles | CC1=C2C(=C3C(=NC(=N3)N(C)C)C=C1)N(C(=N2)NC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Hernandezii (Plant) Rel Props:Source_db:cmaup_ingredients