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 | 14.52 | (SP-4-2)-{3,3'-[(21S,23R)-8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphine-21,23-diide-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato}iron |
| OpenEye OEToolkits | 3.1.0.0 | 3-[10,15-bis(ethenyl)-5,9,14,19-tetramethyl-7-nitro-20-(3-oxidanidyl-3-oxidanylidene-propyl)-2,23-diaza-22,25-diazonia-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8(25),9,11,13,15,17,19,21-undecaen-4-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [O-]C(=O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[N+]6=C(C([N+]([O-])=O)=C7C(C)=C(CCC([O-])=O)C8=CC1=[N+]2[Fe]6(n43)N87)C(C)=C5C=C |
| InChI | InChI | 1.06 | 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 | 1.06 | KYBKYUQKNYQUQX-GYHFSKQYSA-J |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c2C=C3C(=C(C)C4=[N@@+]3[Fe@@]56n2c(C=C7C(=C(CCC([O-])=O)C(=[N@@+]57)C=C8[N@]6C(=C4[N+]([O-])=O)C(=C8CCC([O-])=O)C)C)c1C=C)C=C |
| SMILES | CACTVS | 3.385 | Cc1c2C=C3C(=C(C)C4=[N+]3[Fe]56n2c(C=C7C(=C(CCC([O-])=O)C(=[N+]57)C=C8[N]6C(=C4[N+]([O-])=O)C(=C8CCC([O-])=O)C)C)c1C=C)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | 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 | 3.1.0.0 | 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 |
