N,N-bis[4-(dimethylamino)butyl]hexanamide
PubChem CID: 423377
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| Compound Synonyms | Solacaproine, N,N-bis[4-(dimethylamino)butyl]hexanamide, 35771-90-5, DTXSID101272801, LMFA08020203, N,N-Bis[4-(dimethylamino)butyl]hexanamide, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | N-acyl amines |
| Deep Smiles | CCCCCC=O)NCCCCNC)C))))))CCCCNC)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Description | Alkaloid from the roots of Cyphomandra betacea (tree tomato). Solacaproine is found in fruits. |
| Classyfire Subclass | Fatty amides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N,N-bis[4-(dimethylamino)butyl]hexanamide |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty amides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H39N3O |
| Inchi Key | KKYYJGJYEAKUMS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | N,N-Bis[4-(dimethylamino)butyl]hexanamide, 9CI, N,N-Bis[4-(dimethylamino)butyl]hexanamide, 9ci, solacaproine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | N,N-bis[4-(dimethylamino)butyl]hexanamide |
| Kingdom | Organic compounds |
| Exact Mass | 313.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.309 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 313.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3 |
| Smiles | CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-acyl amines |
| Np Classifier Superclass | Fatty amides |
- 1. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Reference:ISBN:9788185042114