6-Butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
PubChem CID: 11682848
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| Compound Synonyms | CHEMBL507071 |
|---|---|
| Topological Polar Surface Area | 25.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one, iodide |
| Prediction Hob | 1.0 |
| Molecular Formula | C18H17IN2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNYJTJOFJADDNM-UHFFFAOYSA-M |
| Fcsp3 | 0.2222222222222222 |
| Logs | -6.269 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.081 |
| Compound Name | 6-Butyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one, iodide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.039 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.039 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.2 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.775238018181818 |
| Inchi | InChI=1S/C18H17N2O.HI/c1-2-3-11-19-12-10-14-13-6-4-5-7-15(13)20-17(21)9-8-16(19)18(14)20, /h4-10,12H,2-3,11H2,1H3, 1H/q+1, /p-1 |
| Smiles | CCCC[N+]1=C2C=CC(=O)N3C2=C(C=C1)C4=CC=CC=C43.[I-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all