Ipratropium
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Molecular Identity
Ipratropium
[(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID: 657309
Ipratropium is a quaternary ammonium ion, a propanoate ester and a tropane alkaloid.
2D Structure
Properties
C20H30NO3+
Molecular Formula
332.50
Molecular Weight
g/mol
332.2226
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
46.5
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
430
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CIsomeric SMILES
SMILES: CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CSynonyms(20)
ipratropiumIpratropium ionIpratropium cation60205-81-4N-Isopropylatropine[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octaneGR88G0I6ULIpatropium BromideIpratropium, exo-Ipratropium, anti-Ipratropium, exo,anti-ZEN3TX7PXMIPRATROPIUM [VANDF]SCHEMBL3125
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ipratropium
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