Molecular structure of pancuronium bromide (3α,17β-diacetoxy-2β,16β-dipiperidino-5α-androstane dimethobromide), a neuromuscular blocking agent. Crystal and molecular structure of the water: methylene chloride solvate

Abstract

The crystal and molecular structure of pancuronium bromide (3α,17β-diacetoxy-2β,16β-dipiperidino-5α-androstane dimethobromide), a potent neuromuscular blocking agent, has been determined by a single-crystal X-ray analysis. The compound crystallises in the orthorhombic system, space group P2₁2₁2₁, with four molecules of [C₃₅H₆₀N₂O₄]²⁺ 2Br^–, four molecules of methylene chloride, and four molecules of water in a unit cell of dimensions a= 11·10, b= 13·99, and c= 26·07 Å. As part of a study of cholinergic transmission systems, the molecular geometry has been compared with the geometries of acetylcholine bromide and lactoylcholine iodide.