Summary
| Name: | [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON |
| Synonyms: | MESOHEME |
| Formula: | C34 H32 Fe N4 O4 |
| Formal charge: | 2 |
| Formula weight: | 616.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC=1C7=[N+]4C(C=1C)=Cc5c(\C=C)c(c6C=C8[N+]3=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8\C=C)C)C |
| InChI | InChI | 1.02b | InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H30FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3/p+2/fC34H32FeN4O4/h40,42H/q+2 |
| InChIKey | InChI | 1.02b | YHLKGEDAGPGZPN-SGPGKBQZDG |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe@]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C |
| SMILES | CACTVS | 3.341 | CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46N2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C |
