AUX
Summary
| Name: | 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE |
| Formula: | C21 H29 N2 O3 |
| Formal charge: | 1 |
| Formula weight: | 357.467 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1 |
| InChIKey | InChI | 1.03 | OJLVMXCNIXABEP-ITMQFOJVSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([C@@H](C(=O)O)NC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CC=CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O |
