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Scopolamine butylbromide

CAT: 0607-N2505-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-N2505-100Size:100 mg
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CAS Number
149-64-4
Field of Research
Natural Products
Purity
0.9882
Form
A solid
Solubility
insoluble in EtOH; ≥11.14 mg/mL in H2O; ≥12.5 mg/mL in DMSO
Smiles
C[N@+]1(CCCC)[C@@H](C2)[C@@H]3O[C@@H]3[C@H]1C[C@H]2OC([C@H](C4=CC=CC=C4)CO)=O.[Br-]
Molecular Formula
C21H30NO4Br
Molecular Weight
440.37
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-Butylscopolammonium Bromide

Butylscopolamine bromide is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a butylscopolamine.

CAS Number149-64-4
PubChem CID6852391
IUPAC Name[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
Molecular FormulaC21H30BrNO4
Molecular Weight440.4
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity500
SMILES
CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19-,20+,22?;/m1./s1
InChIKey
HOZOZZFCZRXYEK-HNHWXVNLSA-M
Chemical Structure
2D Structure
2D structure of N-Butylscopolammonium Bromide
CAS: 149-64-4
CID: 6852391
Formula: C21H30BrNO4
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass439.13582
Monoisotopic Mass439.13582
Topological Polar Surface Area59.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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