| Properties | Image |
|---|
| MNX_ID | MNXM1585136 |
 |
| 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:7][c:20]1[c:17]([CH3:3])[c:23]2[cH:13][c:27]3[c:21]([CH:8]=[CH2:2])[c:18]([CH3:4])[c:25]([cH+:15][c:29]4[n:38][c:30]([cH:16][c:28]5[c:22]([CH2:9][CH2:10][C:31](=[O:39])[OH:40])[c:19]([CH3:5])[c:24]([cH:14][c:26]1[nH:35]2)[nH:36]5)[C@@:34]([CH2:12][CH2:11][C:32](=[O:41])[O-:42])([OH:44])[C@@:33]4([CH3:6])[OH:43])[nH:37]3.[Fe+3:45] |
|