MNH
Summary
| Name: | MANGANESE PROTOPORPHYRIN IX |
| Formula: | C34 H32 Mn N4 O4 |
| Formal charge: | 4 |
| Formula weight: | 615.58 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [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-)]manganese(4+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C |
| InChI | InChI | 1.03 | InChI=1S/C34H34N4O4.Mn/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;+6/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; |
| InChIKey | InChI | 1.03 | UIBYYPDLEONCGQ-RGGAHWMASA-L |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(CCC(O)=O)C2=CC3=[N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C |
| SMILES | CACTVS | 3.370 | CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O)=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C |
