4YP
Summary
| Name: | 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione |
| Synonyms: | rhodoquinone-2 |
| Formula: | C18 H25 N O3 |
| Formal charge: | 0 |
| Formula weight: | 303.396 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione |
| OpenEye OEToolkits | 1.9.2 | 2-azanyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=[C@H]CCC(=[C@H]CC=1C(C(=C(C(C=1C)=O)N)OC)=O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H25NO3/c1-11(2)7-6-8-12(3)9-10-14-13(4)16(20)15(19)18(22-5)17(14)21/h7,9H,6,8,10,19H2,1-5H3/b12-9+ |
| InChIKey | InChI | 1.03 | WWFOMDYINFXROF-FMIVXFBMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=C(N)C(=O)C(=C(C/C=C(C)/CCC=C(C)C)C1=O)C |
| SMILES | CACTVS | 3.385 | COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C)C1=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CCC=C(C)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C |
