VLR
Summary
| Name: | 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| Formula: | C45 H55 N6 O7 S2 |
| Formal charge: | 1 |
| Formula weight: | 856.084 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | 5-[(3~{a}~{S},4~{R},6~{a}~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[2-[2-[2-[2-[2-[[6-(4-methoxyphenyl)-1-methyl-quinolin-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)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1 |
| InChI | InChI | 1.06 | InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1/t36-,40-,44+/m1/s1 |
| InChIKey | InChI | 1.06 | WHIFPTXUSZXQNM-FPNRCKICSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]67)\c3c2 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)c2ccc3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5[C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7)OC |
