QUD
Summary
| Name: | 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMINO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM |
| Formula: | C29 H37 N4 O2 |
| Formal charge: | 1 |
| Formula weight: | 473.63 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium |
| OpenEye OEToolkits | 1.6.1 | N-[(2R)-2-(2-amino-6-phenoxy-quinazolin-3-ium-3-yl)-2-cyclohexyl-ethyl]cyclohexanecarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC([n+]2cc3cc(Oc1ccccc1)ccc3nc2N)C4CCCCC4)C5CCCCC5 |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5 |
| SMILES | CACTVS | 3.352 | Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[CH](CNC(=O)C4CCCCC4)C5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1ccc(cc1)Oc2ccc3c(c2)c[n+](c(n3)N)C(CNC(=O)C4CCCCC4)C5CCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O2/c30-29-32-26-17-16-25(35-24-14-8-3-9-15-24)18-23(26)20-33(29)27(21-10-4-1-5-11-21)19-31-28(34)22-12-6-2-7-13-22/h3,8-9,14-18,20-22,27,30H,1-2,4-7,10-13,19H2,(H,31,34)/p+1/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | JJSGXQVHJOYNEC-MHZLTWQESA-O |
