Dimethyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)azanium
PubChem CID: 5351486
Connections displayed (default: 10).
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| Compound Synonyms | NSC17100, NSC32989 |
|---|---|
| Topological Polar Surface Area | 7.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)azanium, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C24H41ClN2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRVWZKPLARREKH-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.51 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.011 |
| Compound Name | Dimethyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)azanium, chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.296 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.296 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 393.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.776765800000001 |
| Inchi | InChI=1S/C24H40N2.ClH/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5, /h6,16,18-22H,7-15H2,1-5H3, 1H |
| Smiles | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)[NH+](C)C)C)CN1C.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients