alcuronium   Click here for help

GtoPdb Ligand ID: 341

Comment: The INN-assigned compound is in complex with chloride. However, as our data is derived from use of the 'parent' compound rather than the complex, it is this structure we have chosen to display and to which the majority of the links in the table above refer to. There is some ambiguity as to the exact stereochemistry of alcuronium. CID 5360723 represents an alternative isomer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 46.94
Molecular weight 666.39
XLogP 2.9
No. Lipinski's rules broken 0
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Canonical SMILES C=CC[N+]12CCC34C2CC(C(=CCO)C1)C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cccc1)C1CC6[N+](CC1=CCO)(CC5)CC=C
Isomeric SMILES C=CC[N+]12CC[C@@]34[C@@H]2C[C@@H](C(=CCO)C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N+](CC1=CCO)(CC5)CC=C
InChI InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47?,48?/m0/s1
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Molecular structure representations generated using Open Babel