A1IAP
Summary
| Name: | 1-methyl-4-[(2S)-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4H-pyridine |
| Synonyms: | CHITOTRIOSE |
| Formula: | C21 H25 N S |
| Formal charge: | 0 |
| Formula weight: | 323.495 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-methyl-4-[(2~{S})-2-naphthalen-1-yl-2-propylsulfanyl-ethyl]-4~{H}-pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H25NS/c1-3-15-23-21(16-17-11-13-22(2)14-12-17)20-10-6-8-18-7-4-5-9-19(18)20/h4-14,17,21H,3,15-16H2,1-2H3/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | BKPMCVBRTHNXHQ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCS[C@@H](CC1C=CN(C)C=C1)c2cccc3ccccc23 |
| SMILES | CACTVS | 3.385 | CCCS[CH](CC1C=CN(C)C=C1)c2cccc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCS[C@@H](CC1C=CN(C=C1)C)c2cccc3c2cccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCSC(CC1C=CN(C=C1)C)c2cccc3c2cccc3 |
