6-(2-Bromoethyl)-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: 11589579
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| Compound Synonyms | CHEMBL464303 |
|---|---|
| Topological Polar Surface Area | 25.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-bromoethyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one, bromide |
| Prediction Hob | 0.0 |
| Molecular Formula | C16H12Br2N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBCCHWNPPQOICI-UHFFFAOYSA-M |
| Fcsp3 | 0.125 |
| Logs | -5.9 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.457 |
| Compound Name | 6-(2-Bromoethyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one, bromide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.93 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.932 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 408.09 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.651286123809524 |
| Inchi | InChI=1S/C16H12BrN2O.BrH/c17-8-10-18-9-7-12-11-3-1-2-4-13(11)19-15(20)6-5-14(18)16(12)19, /h1-7,9H,8,10H2, 1H/q+1, /p-1 |
| Smiles | C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)CCBr.[Br-] |
| 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