C86H116BrCl2MgN10O27P7S6 — CID 157209669
magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide (PubChem CID 157209669) has the molecular formula C86H116BrCl2MgN10O27P7S6 and a molecular weight of 2306.25 g/mol. Its IUPAC name is magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide.
| Compound Name | magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide |
|---|---|
| PubChem CID | 157209669 |
| Molecular Formula | C86H116BrCl2MgN10O27P7S6 |
| Molecular Weight | 2306.25 g/mol |
| Exact Mass | 2302.29 |
| IUPAC Name | magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide |
| SMILES | CCOP(=O)(CC)OCC.CCP(C)(C)=O.CP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Cc1ccc(S(=O)(=O)OCP(=O)(Cl)Cl)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2] |
| InChI | InChI=1S/C22H24N3O4PS.C12H11N3O2.C9H12NO5PS.C9H14NO3PS.C9H12NO3PS.C8H9Cl2O4PS.C6H5NO2S.C6H15O3P.C4H11OP.CH3.BrH.Mg/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)31(28,29)14-30(2,3)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16(2,13)7-17(14,15)9-5-3-8(4-6-9)10(11)12;1-14(2,11)7-15(12,13)9-5-3-8(10)4-6-9;1-14(2,13)7-15-9-5-3-8(4-6-9)10(11)12;1-7-2-4-8(5-3-7)16(12,13)14-6-15(9,10)11;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-6(2,3)5;;;/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4,10H;4-6H2,1-3H3;4H2,1-3H3;1H3;1H;/q;;;;;;;;;-1;;+2/p-1 |
| InChIKey | IUFCPRDHICWQGJ-UHFFFAOYSA-M |
| XLogP | 18.57 |
| TPSA | 597.15 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 140 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.25 |
| LogP ≤ 5 | 18.57 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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