| Properties | Image |
|---|
| MNX_ID | MNXM119506 |
 |
| reference | chebi:51821 |
| formula | C37H39ClN2O9 |
| global charge | 0 |
| mol weight | 691.177 |
| InChIKey | UGJUWTWIOYEUSD-UHFFFAOYSA-O |
| InChI | InChI=1S/C37H38N2O5.ClO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);/q;-1/p+1 |
| SMILES | CCN1C2=C(C=C3C(=C2)OC2=CC4=[N+](CC)C(C)(C)C=C(C)C4=CC2=C3C2=CC=C(C(=O)O)C=C2C(=O)O)C(C)=CC1(C)C.[O-][Cl+3]([O-])([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C37H38N2O5.ClO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);/q;-1/p+1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][N:38]1[C:29]2=[CH:16][C:31]3=[C:27]([CH:14]=[C:24]2[C:20]([CH3:3])=[CH:18][C:36]1([CH3:5])[CH3:6])[C:33]([C:23]1=[C:26]([C:35](=[O:42])[OH:43])[CH:13]=[C:22]([C:34](=[O:40])[OH:41])[CH:11]=[CH:12]1)=[C:28]1[CH:15]=[C:25]2[C:21]([CH3:4])=[CH:19][C:37]([CH3:7])([CH3:8])[N:39]([CH2:10][CH3:2])[C:30]2=[CH:17][C:32]1=[O+:44]3.[Cl+3:45]([O-:46])([O-:47])([O-:48])[O-:49] |
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