Cimetropium
Basic information
- CAS
150521-16-7- Standard SMILES
C[N+]1(CC2CC2)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12- InChIKey
QVVOZYKELHAIPX-WVHCHWADSA-N- Molecular formula
- C21H28NO4+
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.20183337
Overview
Cimetropium is a 3-hydroxy carboxylic acid.
Names & identifiers
- Preferred name
- Cimetropium
- IUPAC
- [(1R,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
- English name
- Cimetropium
- Molecular formula
- C21H28NO4
- Molecular weight
- 358.45
Names & synonyms
cimetropiumCimetropium ionCimetropium cation150521-16-7UNII-1N3H74AYTK1N3H74AYTK(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-3-oxa-9-azoniatricyclo(3.3.1.0(sup 2,4))nonaneCIMETROPIUM [WHO-DD]CHEMBL2110773SCHEMBL29387541DTXSID90164564CHEBI:135516
Show more names
(1α,2β,4β,5α,7β)-9-(Cyclopropylmethyl)-7-[(S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane
DB09271NCGC00592245-01(1alpha,2beta,4beta,5alpha,7beta)-9-(Cyclopropylmethyl)-7-[(S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonanePD132870NS00073716BRD-A99899486-004-01-9Q27252634(1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
Database identifiers
- CAS
150521-16-7- PubChem CID
- 20054871
- DTXSID
DTXSID90164564- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 1
- Complexity
- 538
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- pka
- 14.095 · 14.095±0.10(predicted)
- FDA UNII
- 1 N3H74AYTK · 1N3H74AYTK
Chemistry & industry
Additional notes
DefinitionChEBI: Cimetropium is a 3-hydroxy carboxylic acid.
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