HEV
Summary
| Name: | 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX |
| Synonyms: | 1,3-DEDIMETHYL-1,3-DIVINYL HEME |
| Formula: | C36 H32 Fe N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 640.509 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/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+2/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-; |
| InChIKey | InChI | 1.06 | KPGBVOKZHGYTDW-ZSQORRHCSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C=C)c3C=C)C(=C6C=C)C=C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8C)CCC(=O)O)C(=C(C7=C5)C=C)C=C)C=C)C=C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8C)CCC(=O)O)C(=C(C7=C5)C=C)C=C)C=C)C=C)CCC(=O)O |
