| SpectraBase Spectrum ID |
K0hFxKZRomB |
| Name |
3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(2-hydroxypropyl)-1-piperazinyl]acetyl}phenothiazine, difumarate |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
843.207601904 u |
| Formula |
C39H42ClN3O14S |
| InChI |
InChI=1S/C31H34ClN3O6S.2C4H4O4/c1-20(41-31(37)21-15-25(38-2)30(40-4)26(16-21)39-3)18-33-11-13-34(14-12-33)19-29(36)35-23-7-5-6-8-27(23)42-28-10-9-22(32)17-24(28)35;2*5-3(6)1-2-4(7)8/h5-10,15-17,20H,11-14,18-19H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
| InChIKey |
OIIDAMWAOCEYLM-LVEZLNDCSA-N |
| Molecular Weight |
844.285 g/mol |
| SMILES |
OC(\C=C\C(O)=O)=O.OC(\C=C\C(O)=O)=O.C1=C(C(=C(C=C1C(OC(CN1CCN(CC1)CC(N1C=2C=CC=CC2SC=2C=CC(=CC12)Cl)=O)C)=O)OC)OC)OC |
![3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(2-hydroxypropyl)-1-piperazinyl]acetyl}phenothiazine, difumarate](/api/spectrum/K0hFxKZRomB/structure.png?h=300&w=458 "3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{[4-(2-hydroxypropyl)-1-piperazinyl]acetyl}phenothiazine, difumarate")
