| SpectraBase Spectrum ID |
9XvOflf9yDM |
| Name |
3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{3-[4-(2-hydroxypropyl)-1-piperazinyl]propionyl}phenothiazine, fumarate(1:2) |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
857.223251969 u |
| Formula |
C40H44ClN3O14S |
| InChI |
InChI=1S/C32H36ClN3O6S.2C4H4O4/c1-21(42-32(38)22-17-26(39-2)31(41-4)27(18-22)40-3)20-35-15-13-34(14-16-35)12-11-30(37)36-24-7-5-6-8-28(24)43-29-10-9-23(33)19-25(29)36;2*5-3(6)1-2-4(7)8/h5-10,17-19,21H,11-16,20H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ |
| InChIKey |
NFAWUDMQGLHSIE-LVEZLNDCSA-N |
| Molecular Weight |
858.312 g/mol |
| SMILES |
C=12SC=3C=CC(=CC3N(C1C=CC=C2)C(CCN1CCN(CC1)CC(OC(C=1C=C(C(=C(C1)OC)OC)OC)=O)C)=O)Cl.OC(\C=C\C(O)=O)=O.OC(\C=C\C(O)=O)=O |
![3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{3-[4-(2-hydroxypropyl)-1-piperazinyl]propionyl}phenothiazine, fumarate(1:2)](/api/spectrum/9XvOflf9yDM/structure.png?h=300&w=458 "3,4,5-Trimethoxybenzoic acid, ester with 2-chloro-10-{3-[4-(2-hydroxypropyl)-1-piperazinyl]propionyl}phenothiazine, fumarate(1:2)")
