V79
Summary
| Name: | copper;trisodium;18-(2-carboxylatoethyl)-20-(carboxylatomethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylate |
| Formula: | C34 H34 Cu N4 O6 |
| Formal charge: | 2 |
| Formula weight: | 658.203 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/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+4/p-2/t17-,21+;/m0./s1 |
| InChIKey | InChI | 1.06 | YJPOIBSDHKWDGX-CQVJSGDESA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@@H](CCC(O)=O)C6=[N@+]5[Cu@@]47[N@]8C(=CC1=[N@@+]27)C(=C(C(O)=O)C8=C6CC(O)=O)C)c(C)c3C=C |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(O)=O)C6=[N+]5[Cu]47[N]8C(=CC1=[N+]27)C(=C(C(O)=O)C8=C6CC(O)=O)C)c(C)c3C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c7C)C(=O)O)C)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1=C(c2cc3c(c(c4n3[Cu]56[n+]2c1cc7n5c(c(c8[n+]6c(c4)C(C8CCC(=O)O)C)CC(=O)O)c(c7C)C(=O)O)C)C=C)C |
