Paragracine
PubChem CID: 100309
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| Compound Synonyms | Paragracine, 57695-32-6, DTXSID30206396, 2-(Dimethylamino)-8-(methylamino)-6-methyl-1,3,7,9-tetraazacyclopent(e)azulene, NSC 286178, 1H-Cyclohepta(1,2-d:3,4-d')diimidazole-2,8-diamine, N2,N2,N8,6-tetramethyl-, 4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,4,6,8,12-hexaene-4,12-diamine, paragracine I, 4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo(8.3.0.02,6)trideca-1(10),2,4,6,8,12-hexaene-4,12-diamine, CHEMBL479720, SCHEMBL6620922, DTXCID30128887, NSC286178, NSC-286178, NCI60_003245, DS-008643, 1H-cyclohepta[1,2-d:3,4-d]diimidazole-2,8-diamine,n2,n2,n8,6-tetramethyl- |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,4,6,8,12-hexaene-4,12-diamine |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C13H16N6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXHKQUKWIWQJDW-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Paragracine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.144 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 256.144 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 256.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6964563894736844 |
| Inchi | InChI=1S/C13H16N6/c1-7-5-6-8-10(18-13(15-8)19(3)4)11-9(7)16-12(14-2)17-11/h5-6H,1-4H3,(H,15,18)(H,14,16,17) |
| Smiles | CC1=C2C(=NC(=N2)NC)C3=C(C=C1)NC(=N3)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Hernandezii (Plant) Rel Props:Source_db:cmaup_ingredients