Q13
Summary
| Name: | 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine) |
| Formula: | C18 H27 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 345.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine) |
| OpenEye OEToolkits | 1.7.6 | 6-[[(2S,3S)-2-azanyl-3-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]butoxy]methyl]-4-methyl-pyridin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | BGQWILAWEWZMTG-BBRMVZONSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2 |
| SMILES | CACTVS | 3.370 | C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)cc(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)COC[C@@H]([C@H](C)OCc2cc(cc(n2)N)C)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(cc(n2)N)C)N |
