| Properties | Image |
|---|
| MNX_ID | MNXM1584659 |
 |
| reference | seedM:cpd15607 |
| formula | C34H32FeN4O6 |
| global charge | 0 |
| mol weight | 648.497 |
| InChIKey | MQITXILYUMHLQH-TYIKOJBLSA-L |
| InChI | InChI=1S/C34H34N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-2;+4/p-2/b23-13-,26-14-,30-16+;/t33-,34+;/m0./s1 |
| SMILES | C=Cc1c(C)c2n3c1C=c1c(C)c(C=C)c4n1[Fe]31n3c(c(C)c(CCC(=O)[O-])c3C=C3[N+]1=C([CH+]2)[C@](C)(O)[C@@]3(O)CCC(=O)[O-])C=4 |
MNX internals
| InChI (mnx) | InChI=1/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-37,43-44H,1-2,9-12H2,3-6H3,(H-,39,40,41,42);/q;+3/b23-13-,26-14-,30-16-;/t33-,34+;/m0./s1 |
 |
| SMILES (mnx) | [CH2:1]=[CH:2][C:3]1=[C:8]2[CH2:7][C:6](=[C:4]1[CH3:5])[CH2:33][C:32]1=[CH:31]/[C:30](=[CH:29]/[C:28]3=[C:22]([CH2:23][CH2:24][C:25](=[CH2:26])[CH3:27])[C:20]([CH3:21])=[C:19]([CH2:18]3)/[O:44]=[C:16]3/[C:13]([CH:14]=[CH+:15])=[C:11]([CH3:12])/[C:10](=[CH:9]\2)[CH2:17]3)[N@@:37]([NH2:38])([O:39][O:40][O:41](=[O-:42])[OH:43])[C@@:34]1([NH2:35])[NH2:36].[Fe+3:45] |
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