5CY
Summary
| Name: | 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium |
| Synonyms: | N,N'-(dipropyl)-tetramethylindodicarbocyanine |
| Formula: | C31 H39 N2 O2 |
| Formal charge: | 1 |
| Formula weight: | 471.654 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium |
| OpenEye OEToolkits | 1.7.6 | 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCC[N+]=2c1ccccc1C(C=2\C=C\C=C\C=C4\N(c3ccccc3C4(C)C)CCCO)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1 |
| InChIKey | InChI | 1.03 | VFBDPICHYNKCQJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)\N(CCCO)c4ccccc14 |
| SMILES | CACTVS | 3.370 | CC1(C)C(=CC=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3CCCO)(C)C)CCCO)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C |
