1,1'-Hexamethylenebis(3,3-dimethylurea)
PubChem CID: 99644
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| Compound Synonyms | 20575-76-2, 1,1'-Hexamethylenebis(3,3-dimethylurea), 1,1'-(Hexane-1,6-diyl)bis(3,3-dimethylurea), 3,3'-HEXAMETHYLENEBIS(1,1-DIMETHYLUREA), 3-[6-(dimethylcarbamoylamino)hexyl]-1,1-dimethylurea, Urea, 1,1'-hexamethylenebis(3,3-dimethyl-, NSC-255317, 1,3-dimethylurea], NSC 255317, BRN 2116874, AI3-51108, 1,1'-Hexamethylenebis (3,3-dimethylurea), 5Q7CEJ9UES, Urea, N,N''-1,6-hexanediylbis(N',N'-dimethyl-, SCHEMBL3099807, DTXSID30942767, NSC255317, AKOS024334223, Urea,1'-hexamethylenebis[3,3-dimethyl-, Urea,N''-1,6-hexanediylbis[N',N'-dimethyl-, N,N''-1,6-Hexanediylbis[N',N'-dimethylurea], 1,1'-(Hexane-1,6-diyl)bis(3,3'-dimethylurea), N',N'''-Hexane-1,6-diylbis(N,N-dimethylcarbamimidic acid), 1-{6-[(DIMETHYLCARBAMOYL)AMINO]HEXYL}-3,3-DIMETHYLUREA |
|---|---|
| Topological Polar Surface Area | 64.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[6-(dimethylcarbamoylamino)hexyl]-1,1-dimethylurea |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C12H26N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZGGZNWADMJJCC-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.993 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.612 |
| Compound Name | 1,1'-Hexamethylenebis(3,3-dimethylurea) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.206 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4967692 |
| Inchi | InChI=1S/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18) |
| Smiles | CN(C)C(=O)NCCCCCCNC(=O)N(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients