5-ethyl-5-methyl-4-phenyl-1-[1-(phenylmethyl)piperidin-1-ium-1-yl]hept-2-yn-4-ol chloride

Systemtic Name: 5-ethyl-5-methyl-4-phenyl-1-[1-(phenylmethyl)piperidin-1-ium-1-yl]hept-2-yn-4-ol chloride Openeye Name: 1-(1-benzylpiperidin-1-ium-1-yl)-5-ethyl-5-methyl-4-phenyl-hept-2-yn-4-ol chloride CAS Name: 5-ethyl-5-methyl-4-phenyl-1-[1-(phenylmethyl)-1-piperidin-1-iumyl]-2-heptyn-4-ol chloride IUPAC Name: 1-(1-benzylpiperidin-1-ium-1-yl)-5-ethyl-5-methyl-4-phenylhept-2-yn-4-ol chloride Traditional Name: 1-(1-benzylpiperidin-1-ium-1-yl)-5-ethyl-5-methyl-4-phenyl-hept-2-yn-4-ol chloride Formula: C28H38ClNO MolecularWeight: 440.06042

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(CC)C(C#CC[N+]1(CCCCC1)CC2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]

Isomeric SMILES

CCC(C)(CC)C(C#CC[N+]1(CCCCC1)CC2=CC=CC=C2)(C3=CC=CC=C3)O.[Cl-]

InChI

InChI=1S/C28H38NO.ClH/c1-4-27(3,5-2)28(30,26-18-11-7-12-19-26)20-15-23-29(21-13-8-14-22-29)24-25-16-9-6-10-17-25;/h6-7,9-12,16-19,30H,4-5,8,13-14,21-24H2,1-3H3;1H/q+1;/p-1