2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine
PubChem CID: 162939082
Connections displayed (default: 10).
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| Topological Polar Surface Area | 24.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLYGNRFRSDDNEH-VMPREFPWSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.693 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.917 |
| Compound Name | 2-[3-[(1R,5R)-5-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-3-methyl-6-propan-2-ylidenecyclohex-3-en-1-yl]-4-methoxyphenyl]-N,N-dimethylethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.431905066666668 |
| Inchi | InChI=1S/C32H46N2O2/c1-22(2)32-28(26-20-24(14-16-33(4)5)10-12-30(26)35-8)18-23(3)19-29(32)27-21-25(15-17-34(6)7)11-13-31(27)36-9/h10-13,18,20-21,28-29H,14-17,19H2,1-9H3/t28-,29-/m0/s1 |
| Smiles | CC1=C[C@H](C(=C(C)C)[C@@H](C1)C2=C(C=CC(=C2)CCN(C)C)OC)C3=C(C=CC(=C3)CCN(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Kua (Plant) Rel Props:Source_db:cmaup_ingredients