A1IVL
Summary
| Name: | Tegaserod |
| Synonyms: | 1-[(~{E})-(5-methoxy-1~{H}-indol-3-yl)methylideneamino]-3-pentyl-guanidine |
| Formula: | C16 H23 N5 O |
| Formal charge: | 0 |
| Formula weight: | 301.387 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{E})-(5-methoxy-1~{H}-indol-3-yl)methylideneamino]-3-pentyl-guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+ |
| InChIKey | InChI | 1.06 | IKBKZGMPCYNSLU-RGVLZGJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 |
| SMILES | CACTVS | 3.385 | CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NCCCCC)\N/N=C/c1c[nH]c2c1cc(cc2)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCNC(=N)NN=Cc1c[nH]c2c1cc(cc2)OC |
