1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methyl-hept-2-ynyl]-methyl-azanium chloride

Systemtic Name: 1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methyl-hept-2-ynyl]-methyl-azanium chloride Openeye Name: 1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methyl-hept-2-ynyl]-methyl-ammonium chloride CAS Name: 1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylhept-2-ynyl]-methylammonium chloride IUPAC Name: 1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylhept-2-ynyl]-methylazanium chloride Traditional Name: 1-adamantylmethyl-[5-cyano-5-(3,4-dimethoxyphenyl)-6-methyl-hept-2-ynyl]-methyl-ammonium chloride Formula: C29H41ClN2O2 MolecularWeight: 485.10104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H40N2O2.ClH/c1-21(2)29(19-30,25-8-9-26(32-4)27(15-25)33-5)10-6-7-11-31(3)20-28-16-22-12-23(17-28)14-24(13-22)18-28;/h8-9,15,21-24H,10-14,16-18,20H2,1-5H3;1H