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Atropine Sulfate Monohydrate

CAT: 0024-sc-203322BSize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-203322BSize:100 g
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CAS Number
5908-99-6

Chemical Information

Atropine sulfate monohydrate

See also: Atropine (annotation moved to); Atropine Sulfate (annotation moved to); Hyoscyamine (annotation moved to) ... View More ...

CAS Number5908-99-6
PubChem CID656678
IUPAC Namebis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid;hydrate
Molecular FormulaC34H50N2O11S
Molecular Weight694.8
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count48
Formal Charge0
Complexity434
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O
InChI
InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15?,16?;;
InChIKey
JPKKQJKQTPNWTR-BRYCGAMXSA-N
Chemical Structure
2D Structure
2D structure of Atropine sulfate monohydrate
CAS: 5908-99-6
CID: 656678
Formula: C34H50N2O11S
MW: 694.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight694.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass694.31353159
Monoisotopic Mass694.31353159
Topological Polar Surface Area184 Ų
Heavy Atom Count48
Formal Charge0
Complexity434
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FA18030-01Atropine sulfate monohydrate
HY-B0394-01Atropine (sulfate monohydrate)

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