(S)-nicotinium(1+)
PubChem CID: 6919000
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| Compound Synonyms | (S)-nicotinium(1+), 3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine, (S)-nicotinium cation, 2yk1, CHEBI:59806, (2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium, Q27126903 |
|---|---|
| Topological Polar Surface Area | 17.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C10H15N2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNICXCGAKADSCV-JTQLQIEISA-O |
| Fcsp3 | 0.5 |
| Logs | 0.79 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.748 |
| Compound Name | (S)-nicotinium(1+) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 163.124 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 163.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0066127999999996 |
| Inchi | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 |
| Smiles | C[NH+]1CCC[C@H]1C2=CN=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients