| Properties | Image |
|---|
| MNX_ID | MNXM168944 |
 |
| reference | sabiorkM:25239 |
| formula | C27H26N6O4S2 |
| global charge | 0 |
| mol weight | 562.677 |
| InChIKey | FCHBECOAGZMTFE-ZEQKJWHPSA-N |
| InChI | InChI=1S/C27H26N6O4S2/c1-31(2)19-10-8-18(9-11-19)29-30-21-7-3-4-12-32(21)15-17-16-39-26-23(25(35)33(26)24(17)27(36)37)28-22(34)14-20-6-5-13-38-20/h3-13,23,26H,14-16H2,1-2H3,(H-,28,34,36,37)/t23-,26-/m1/s1 |
| SMILES | C[N+](C)=C1C=CC(=NN=C2C=CC=CN2CC2=C(C(=O)[O-])N3C(=O)[C@@H](N=C(O)CC4=CC=CS4)[C@H]3SC2)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C27H26N6O4S2/c1-31(2)19-10-8-18(9-11-19)29-30-21-7-3-4-12-32(21)15-17-16-39-26-23(25(35)33(26)24(17)27(36)37)28-22(34)14-20-6-5-13-38-20/h3-13,23,26H,14-16H2,1-2H3,(H-,28,34,36,37)/t23-,26-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][N+:31]([CH3:2])=[C:19]1[CH:10]=[CH:8][C:18](=[N:29][N:30]=[C:21]2[CH:7]=[CH:3][CH:4]=[CH:12][N:32]2[CH2:15][C:17]2=[C:24]([C:27](=[O:36])[O-:37])[N:33]3[C:25](=[O:35])[C@@H:23]([N:28]=[C:22]([CH2:14][C:20]4=[CH:6][CH:5]=[CH:13][S:38]4)[OH:34])[C@H:26]3[S:39][CH2:16]2)[CH:9]=[CH:11]1 |
|