R6G
Summary
| Name: | RHODAMINE 6G |
| Formula: | C33 H41 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 559.696 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-[(6-hydroxyhexyl)carbamoyl]benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(3S)-3,6-bis(ethylamino)-2,7-dimethyl-3H-xanthen-9-yl]-5-(6-hydroxyhexylcarbamoyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCCCCO)c4ccc(C=1c3c(OC=2C=1C=C(C)C(NCC)C=2)cc(c(c3)C)NCC)c(C(=O)O)c4 |
| InChI | InChI | 1.03 | InChI=1S/C33H41N3O5/c1-5-34-27-18-29-25(15-20(27)3)31(26-16-21(4)28(35-6-2)19-30(26)41-29)23-12-11-22(17-24(23)33(39)40)32(38)36-13-9-7-8-10-14-37/h11-12,15-19,27,34-35,37H,5-10,13-14H2,1-4H3,(H,36,38)(H,39,40)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | INWCCTLLQCEQJQ-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[C@H]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO |
| SMILES | CACTVS | 3.385 | CCN[CH]1C=C2Oc3cc(NCC)c(C)cc3C(=C2C=C1C)c4ccc(cc4C(O)=O)C(=O)NCCCCCCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CCNc1cc2c(cc1C)C(=C3C=C([C@H](C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO |
| SMILES | OpenEye OEToolkits | 1.7.5 | CCNc1cc2c(cc1C)C(=C3C=C(C(C=C3O2)NCC)C)c4ccc(cc4C(=O)O)C(=O)NCCCCCCO |
