| SpectraBase Compound ID | 8rPPTTTLbLM |
|---|---|
| InChI | InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1 |
| InChIKey | JAQPGQYDZJZOIN-LQDWTQKMSA-N |
| Mol Weight | 545.7 g/mol |
| Molecular Formula | C31H35N3O4S |
| Exact Mass | 545.234828 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DV4EcI4Pcaa |
|---|---|
| Name | Benethamine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 545.234827789 u |
| Formula | C31H35N3O4S |
| InChI | InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1 |
| InChIKey | JAQPGQYDZJZOIN-LQDWTQKMSA-N |
| Molecular Weight | 545.698 g/mol |
| SMILES | C(NCCC1=CC=CC=C1)C1=CC=CC=C1.[C@@]12(N([C@](C(S2)(C)C)(C(=O)O)[H])C([C@]1(NC(=O)CC=1C=CC=CC1)[H])=O)[H] |