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Cimetropium Bromide

CAT: 0572-TRC-C441685-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C441685-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51598-60-8
Synonyms
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-(cyclopropylmethyl)-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1α,2β,4β,5α,7β)-; 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-(cyclopropylmethyl)-7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9-methyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-; 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 9-(cyclopropylmethyl)-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1α,2β,4β,5α,7β)- (9CI); 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.; Alginor; Cimetropium bromide; DA 3177; N-Cyclopropylmethylscopolamine bromide
Hazard Statement
Harmful if swallowed.
Smiles
[Br-].C[N+]1(CC2CC2)[C@@H]3C[C@H](C[C@H]1[C@@H]4O[C@H]34)OC(=O)[C@H](CO)c5ccccc5
Molecular Formula
C21 H28 N O4 . Br
Molecular Weight
438.36
InChI
InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cimetropium bromide (JAN/INN)
CAS Number51598-60-8
PubChem CID10048741
IUPAC Name[9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
Molecular FormulaC21H28BrNO4
Molecular Weight438.4
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity538
SMILES
C[N+]1(C2CC(CC1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5.[Br-]
InChI
InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17?,18?,19?,20?,22?;/m1./s1
InChIKey
WDURTRGFUGAJHA-BITHUKPRSA-M
Chemical Structure
2D Structure
2D structure of Cimetropium bromide (JAN/INN)
CAS: 51598-60-8
CID: 10048741
Formula: C21H28BrNO4
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass437.12017
Monoisotopic Mass437.12017
Topological Polar Surface Area59.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity538
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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