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

Systemtic Name: 1-adamantylmethyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-methyl-azanium chloride Openeye Name: 1-adamantylmethyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-methyl-ammonium chloride CAS Name: 1-adamantylmethyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylammonium chloride IUPAC Name: 1-adamantylmethyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylazanium chloride Traditional Name: 1-adamantylmethyl-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-methyl-ammonium chloride Formula: C28H43ClN2O2 MolecularWeight: 475.10622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC[NH+](C)CC12CC3CC(C1)CC(C3)C2)(C#N)C4=CC(=C(C=C4)OC)OC.[Cl-]

Isomeric SMILES

CC(C)C(CCC[NH+](C)CC12CC3CC(C1)CC(C3)C2)(C#N)C4=CC(=C(C=C4)OC)OC.[Cl-]

InChI

InChI=1S/C28H42N2O2.ClH/c1-20(2)28(18-29,24-7-8-25(31-4)26(14-24)32-5)9-6-10-30(3)19-27-15-21-11-22(16-27)13-23(12-21)17-27;/h7-8,14,20-23H,6,9-13,15-17,19H2,1-5H3;1H