5-(3-Carboxypropylamino)-2-hydroxy-3-tridecyl-1,4-benzoquinone
PubChem CID: 11994945
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| Compound Synonyms | CHEMBL464197, SCHEMBL16465675, BLRBGSXHZIXFDR-UHFFFAOYSA-N, 5-(3-Carboxypropylamino)-2-hydroxy-3-tridecyl-1,4-benzoquinone, N-(3-carboxylpropyl)-5-amino-2-hydroxy-3-tridecyl-1,4-benzoquinone, 4-(4-hydroxy-3,6-dioxo-5-tridecylcyclohexa-1,4-dienylamino)butanoic acid, 5-[N-(3-Carboxylpropyl)amino]-2-hydroxy-3-tridecyl-1,4-benzoquinone, 4-[(6-hydroxy-3,4-dioxo-5-tridecylcyclohexa-1,5-dien-1-yl)amino]butanoic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(6-hydroxy-3,4-dioxo-5-tridecylcyclohexa-1,5-dien-1-yl)amino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C23H37NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGLROGNXQYMOKU-UHFFFAOYSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.685 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.158 |
| Compound Name | 5-(3-Carboxypropylamino)-2-hydroxy-3-tridecyl-1,4-benzoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.465816200000001 |
| Inchi | InChI=1S/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-22(28)19(17-20(25)23(18)29)24-16-13-15-21(26)27/h17,24,28H,2-16H2,1H3,(H,26,27) |
| Smiles | CCCCCCCCCCCCCC1=C(C(=CC(=O)C1=O)NCCCC(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients