N7H
Summary
| Name: | DELTA-MESO NITROHEME |
| Formula: | C34 H29 Fe N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 659.469 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3,3'-(8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(4-)]iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)\C=C)C)C(\C=C)=C8C)C)CCC([O-])=O)C |
| InChI | InChI | 1.03 | InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,40,41,42,43);/q;+4/p-4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; |
| InChIKey | InChI | 1.03 | KYBKYUQKNYQUQX-GYHFSKQYSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC([O-])=O)C2=[N@+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N@+]6[Fe@]35[N@@]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc4n5c(C=C6C(=C(C)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(C)C8=C7[N](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)N(=O)=O)C(=C3C=C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C=C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=O)[O-])C)N(=O)=O)C(=C3C=C)C |
