XC9
Summary
| Name: | 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine |
| Formula: | C22 H30 Cl2 N10 |
| Formal charge: | 0 |
| Formula weight: | 505.447 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide] |
| OpenEye OEToolkits | 2.0.7 | 1-(4-chlorophenyl)-3-[~{N}-[6-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]hexyl]carbamimidoyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) |
| InChIKey | InChI | 1.06 | GHXZTYHSJHQHIJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)/N/C(=N\[H])/Nc2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl |
