A1CSW
1-(trimethyl-$l^{4}-azanyl)adamantane
| Created: | 2025-09-09 |
| Last modified: | 2025-12-17 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 1 |
| Atom Count | 38 |
| Chiral Atom Count | 0 |
| Bond Count | 40 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
|---|---|
| Name | 1-(trimethyl-$l^{4}-azanyl)adamantane |
| Systematic Name (OpenEye OEToolkits) | 1-adamantyl(trimethyl)azanium |
| Formula | C13 H24 N |
| Molecular Weight | 194.336 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C[N+](C)(C)C12CC3CC(CC(C1)C3)C2 |
| SMILES | CACTVS | 3.385 | C[N+](C)(C)C12CC3CC(CC(C3)C1)C2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C[N+](C)(C)C12CC3CC(C1)CC(C3)C2 |
| Canonical SMILES | CACTVS | 3.385 | C[N+](C)(C)C12CC3CC(CC(C3)C1)C2 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | C[N+](C)(C)C12CC3CC(C1)CC(C3)C2 |
| InChI | InChI | 1.06 | InChI=1S/C13H24N/c1-14(2,3)13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12H,4-9H2,1-3H3/q+1/t10-,11+,12-,13- |
| InChIKey | InChI | 1.06 | KKXBPUAYFJQMLN-WNGYAQOMSA-N |
