HK2
Summary
| Name: | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate |
| Formula: | C24 H28 N3 O6 |
| Formal charge: | -1 |
| Formula weight: | 454.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | IXNAMNDUIMARJW-WVYLNQBTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C@@H](C([C@H]([C@@H]4O)[O-])O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4O)[O-])O)O)O |
