diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium
PubChem CID: 46173494
Connections displayed (default: 10).
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H40N8O4+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVYNYRIOAYQBFK-WUXMJOGZSA-P |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.936 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.484 |
| Compound Name | diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.317 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 552.317 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.446916000000002 |
| Inchi | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+ |
| Smiles | C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients