![2-imidazol-3-ium-4-ylethyl-[N-[3-[[[2-imidazol-3-ium-4-ylethylammonio-(methylthio)methylene]amino]methyl]benzyl]-C-(methylthio)carbonimidoyl]ammonium tetraiodide](/api/spectrum/9O0o8bB5TMt/structure.png?h=300&w=458 "2-imidazol-3-ium-4-ylethyl-[N-[3-[[[2-imidazol-3-ium-4-ylethylammonio-(methylthio)methylene]amino]methyl]benzyl]-C-(methylthio)carbonimidoyl]ammonium tetraiodide")
| SpectraBase Compound ID | IJe8GhAZ0M5 |
|---|---|
| InChI | InChI=1S/C22H30N8S2.4HI/c1-31-21(25-8-6-19-13-23-15-29-19)27-11-17-4-3-5-18(10-17)12-28-22(32-2)26-9-7-20-14-24-16-30-20;;;;/h3-5,10,13-16H,6-9,11-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28);4*1H |
| InChIKey | CWEXZVKSOZKYLK-UHFFFAOYSA-N |
| Mol Weight | 982.308 g/mol |
| Molecular Formula | C22H34I4N8S2 |
| Exact Mass | 981.852665 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9O0o8bB5TMt |
|---|---|
| Name | 2-imidazol-3-ium-4-ylethyl-[N-[3-[[[2-imidazol-3-ium-4-ylethylammonio-(methylthio)methylene]amino]methyl]benzyl]-C-(methylthio)carbonimidoyl]ammonium tetraiodide |
| Compound Number | 20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H34I4N8S2 |
| InChI | InChI=1S/C22H30N8S2.4HI/c1-31-21(25-8-6-19-13-23-15-29-19)27-11-17-4-3-5-18(10-17)12-28-22(32-2)26-9-7-20-14-24-16-30-20;;;;/h3-5,10,13-16H,6-9,11-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28);4*1H |
| InChIKey | CWEXZVKSOZKYLK-UHFFFAOYSA-N |
| Literature Reference Author | H.H.ZEPIK,S.A.BENNER |
| Literature Reference Citation | J.ORG.CHEM.,64,8080(1999) |
| Literature Reference DOI | 10.1021/jo982418+ |
| Molecular Weight | 982.304 g/mol |
| Sample ID | 40410 |
| Solvent | DMSO-D6 |