VER
Summary
| Name: | IRON-OCTAETHYLPORPHYRIN |
| Synonyms: | VERDOHEME |
| Formula: | C30 H27 Fe N4 O3 |
| Formal charge: | 1 |
| Formula weight: | 547.405 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/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+2/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-; |
| InChIKey | InChI | 1.06 | TXPACERVXXBEPS-DWJCAOJKSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)[O+]=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C(C7=C2)C)C=C8N6C(=C5)C(=C8CCC(=O)O)C)C=C)C |
