6GN
Summary
| Name: | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
| Formula: | C33 H45 N5 O7 S2 |
| Formal charge: | 2 |
| Formula weight: | 687.87 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
| OpenEye OEToolkits | 2.0.4 | 3-[2-[[1-[3-[[4-[2-[2-(2-azanylethoxy)ethoxy]ethylamino]-4-oxidanylidene-butanoyl]amino]propyl]quinolin-1-ium-4-yl]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O |
| InChI | InChI | 1.03 | InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2 |
| InChIKey | InChI | 1.03 | WTDQEZATLRLHFH-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14 |
| SMILES | CACTVS | 3.385 | NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O |
