7K7
Summary
| Name: | 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
| Formula: | C15 H20 N3 O2 S |
| Formal charge: | 1 |
| Formula weight: | 306.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | DSOQHHGSXZTTAQ-GFCCVEGCSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 |
