W6F
Summary
| Name: | 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium |
| Formula: | C39 H51 N6 O6 S2 |
| Formal charge: | 1 |
| Formula weight: | 763.989 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[2-[(~{E})-(1,7-dimethylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C)ccc43)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C39H50N6O6S2/c1-27-11-12-29-28(13-16-44(2)32(29)23-27)24-37-45(31-7-3-4-8-33(31)53-37)25-36(47)41-15-18-50-20-22-51-21-19-49-17-14-40-35(46)10-6-5-9-34-38-30(26-52-34)42-39(48)43-38/h3-4,7-8,11-13,16,23-24,30,34,38H,5-6,9-10,14-15,17-22,25-26H2,1-2H3,(H3-,40,41,42,43,46,47,48)/p+1/t30-,34-,38?/m0/s1 |
| InChIKey | InChI | 1.06 | OPDJCBUXWAHTAM-PJXAABHXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=CC(=C\c2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16 |
| SMILES | CACTVS | 3.385 | CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc(C)cc16 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)C |
