8-(6-Hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID: 44566832
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| Compound Synonyms | CHEMBL469082 |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(6-hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetrazacycloheptadecan-6-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C30H62N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNURFNPZVHXXPD-UHFFFAOYSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 8-(6-Hydroxypentadecyl)-1,13-dimethyl-1,5,9,13-tetrazacycloheptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.487 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 510.487 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 510.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.115282400000003 |
| Inchi | InChI=1S/C30H62N4O2/c1-4-5-6-7-8-9-12-19-29(35)20-13-10-11-18-28-27-30(36)32-22-17-26-34(3)24-15-14-23-33(2)25-16-21-31-28/h28-29,31,35H,4-27H2,1-3H3,(H,32,36) |
| Smiles | CCCCCCCCCC(CCCCCC1CC(=O)NCCCN(CCCCN(CCCN1)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients