10-Butyl-5-methylindolo[3,2-b]quinolin-5-ium
PubChem CID: 10836750
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| Compound Synonyms | CHEMBL521770 |
|---|---|
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-butyl-5-methylindolo[3,2-b]quinolin-5-ium, trifluoromethanesulfonate |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H21F3N2O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMJDSIWZMKZBIY-UHFFFAOYSA-M |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.668 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.512 |
| Compound Name | 10-Butyl-5-methylindolo[3,2-b]quinolin-5-ium, trifluoromethanesulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.071753533333334 |
| Inchi | InChI=1S/C20H21N2.CHF3O3S/c1-3-4-13-22-18-12-8-6-10-16(18)20-19(22)14-15-9-5-7-11-17(15)21(20)2, 2-1(3,4)8(5,6)7/h5-12,14H,3-4,13H2,1-2H3, (H,5,6,7)/q+1, /p-1 |
| Smiles | CCCCN1C2=CC=CC=C2C3=[N+](C4=CC=CC=C4C=C31)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients