| SpectraBase Spectrum ID |
ejLXZrgCY0 |
| Name |
Dimethyl-4-[N-benzyl-N-[2-(benzylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[B]thiopyran-2,3-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
576.211649991 u |
| Formula |
C32H36N2O4S2 |
| InChI |
InChI=1S/C32H36N2O4S2/c1-32(2)18-24(39-5)26-25(19-32)40-29(31(36)38-4)27(30(35)37-3)28(26)34(21-23-14-10-7-11-15-23)17-16-33-20-22-12-8-6-9-13-22/h6-15,18-19,33H,16-17,20-21H2,1-5H3 |
| InChIKey |
LCHFPAQQHUJJAD-UHFFFAOYSA-N |
| Molecular Weight |
576.770 g/mol |
| SMILES |
C=1(C(=C2C(=CC(C=C2SC1C(=O)OC)(C)C)SC)N(CC1=CC=CC=C1)CCNCC1=CC=CC=C1)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830932 |
![Dimethyl-4-[N-benzyl-N-[2-(benzylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[b]thiopyran-2,3-dicarboxylate](/api/spectrum/ejLXZrgCY0/structure.png?h=300&w=458 "Dimethyl-4-[N-benzyl-N-[2-(benzylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[b]thiopyran-2,3-dicarboxylate")
