VN1
Summary
| Name: | 4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide |
| Formula: | C22 H33 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 455.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[1-[(1~{S},2~{S})-1-[1-(4-azanylbutyl)-1,2,3-triazol-4-yl]-2-methyl-butyl]-1,2,3-triazol-4-yl]methoxy]-3-methoxy-benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c(cc(/C(N)=N)cc3)OC)CC |
| InChI | InChI | 1.03 | InChI=1S/C22H33N9O2/c1-4-15(2)21(18-13-30(28-27-18)10-6-5-9-23)31-12-17(26-29-31)14-33-19-8-7-16(22(24)25)11-20(19)32-3/h7-8,11-13,15,21H,4-6,9-10,14,23H2,1-3H3,(H3,24,25)/t15-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | DNIWQYWTKVVYDZ-BTYIYWSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(c(c1)OC)OCc2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC)/N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc(cc3OC)C(=N)N |
