HE6
Summary
| Name: | 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN |
| Formula: | C28 H24 Fe N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 536.36 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+2/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-; |
| InChIKey | InChI | 1.06 | RFDMLTBFXDEWRD-ZTZLPJICSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C |
| SMILES | CACTVS | 3.385 | CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C2)C)C(=O)O)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=O)O)C)C(=C(C7=C2)C)C(=O)O)C)C)C |
