5,10-N,N-Dimethylquindolinium Triflate
PubChem CID: 10786910
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| Compound Synonyms | CHEMBL490134, 5,10-N,N-Dimethylquindolinium Triflate |
|---|---|
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dimethylindolo[3,2-b]quinolin-5-ium, trifluoromethanesulfonate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | True |
| Molecular Formula | C18H15F3N2O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGQPXIJLDDWWCU-UHFFFAOYSA-M |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 5,10-N,N-Dimethylquindolinium Triflate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.076 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.076 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.312043925925925 |
| Inchi | InChI=1S/C17H15N2.CHF3O3S/c1-18-15-10-6-4-8-13(15)17-16(18)11-12-7-3-5-9-14(12)19(17)2, 2-1(3,4)8(5,6)7/h3-11H,1-2H3, (H,5,6,7)/q+1, /p-1 |
| Smiles | CN1C2=CC=CC=C2C3=[N+](C4=CC=CC=C4C=C31)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients