MP1
Summary
| Name: | N-METHYLMESOPORPHYRIN CONTAINING COPPER |
| Formula: | C35 H39 Cu N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 643.255 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/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-; |
| InChIKey | InChI | 1.06 | CTVHSHALRXJQNK-ZHZUXMKXSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=C(C2=CC3=C(C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C |
