N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide
PubChem CID: 10691915
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H20N4O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPRFPOYNQSHGTH-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -0.825 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.658 |
| Compound Name | N,N-dimethyl-2-(16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-20-yl)ethanamine oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.526857942857143 |
| Inchi | InChI=1S/C21H20N4O2S/c1-25(2,27)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)28-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26) |
| Smiles | C[N+](C)(CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients