Structure details of probe BI-8668 and control BI-0337
| BI-8668 | BI-0337 | |
|---|---|---|
|
|
|
| IUPAC name | 2-((3-Amino-6-chloropyrazine-2-carboxamido)methyl)-6-((2-(dimethylamino)ethyl)(methyl)carbamoyl)-1,3-diethyl-1H-benzo[d]imidazol-3-ium chloride | 2-((3-Amino-5-methylpyrazine-2-carboxamido)methyl)-6-(((dimethylamino)methyl)(methyl)carbamoyl)-1,3-diethyl-1H-benzo[d]imidazol-3-ium chloride |
| Molecular weight | 522.20 g/mol | 488.24 g / mol |
| SMILES | CCn1c2cc(ccc2[n+](CC)c1CNC(c1c(N)ncc(n1)[Cl])=O)C(N(C)CCN(C)C)=O.[Cl-] | CCn1c2cc(ccc2[n+](CC)c1CNC(c1c(N)nc(C)cn1)=O)C(N(C)CN(C)C)=O.[Cl-] |
| InChi | InChI=1S/C23H31ClN8O2.ClH/c1-6-31-16-9-8-15(23(34)30(5)11-10-29(3)4)12-17(16)32(7-2)19(31)14-27-22(33)20-21(25)26-13-18(24)28-20;/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H2-,25,26,27,33);1H | InChI=1S/C23H32N8O2.ClH/c1-7-30-17-10-9-16(23(33)29(6)14-28(4)5)11-18(17)31(8-2)19(30)13-26-22(32)20-21(24)27-15(3)12-25-20;/h9-12H,7-8,13-14H2,1-6H3,(H2-,24,26,27,32);1H |
| InChi key | PJKRNPPUSQSCHN-UHFFFAOYSA-N | PVUMILBJWCTUNT-UHFFFAOYSA-N |
| Molecular formular | C23H32ClN8O2.Cl | C23H33N8O2.Cl |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 11 | 10 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 3 | 3 |