1,21-Dimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5(10),6,8-tetraene-7,17-diol
PubChem CID: 5315203
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,21-dimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5(10),6,8-tetraene-7,17-diol, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H25ClN2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXTXQCKQSYJICJ-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.737 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.314 |
| Compound Name | 1,21-Dimethyl-18-oxa-11-aza-1-azoniahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5(10),6,8-tetraene-7,17-diol, chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 376.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.152734646153846 |
| Inchi | InChI=1S/C20H24N2O3.ClH/c1-9-14-8-25-20(24)18-12(14)6-17-19-13(7-16(18)22(9,17)2)11-5-10(23)3-4-15(11)21-19, /h3-5,9,12,14,16-18,20-21,24H,6-8H2,1-2H3, 1H |
| Smiles | CC1C2COC(C3C2CC4[N+]1(C3CC5=C4NC6=C5C=C(C=C6)O)C)O.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients