1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]azanium chloride

Systemtic Name: 1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]azanium chloride Openeye Name: 1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]ammonium chloride CAS Name: 1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]ammonium chloride IUPAC Name: 1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]azanium chloride Traditional Name: 1-adamantyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]ammonium chloride Formula: C26H39ClN2O2 MolecularWeight: 447.05306

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC[NH2+]C12CC3CC(C1)CC(C3)C2)(C#N)C4=CC(=C(C=C4)OC)OC.[Cl-]

Isomeric SMILES

CC(C)C(CCC[NH2+]C12CC3CC(C1)CC(C3)C2)(C#N)C4=CC(=C(C=C4)OC)OC.[Cl-]

InChI

InChI=1S/C26H38N2O2.ClH/c1-18(2)26(17-27,22-6-7-23(29-3)24(13-22)30-4)8-5-9-28-25-14-19-10-20(15-25)12-21(11-19)16-25;/h6-7,13,18-21,28H,5,8-12,14-16H2,1-4H3;1H