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139404-48-1

Basic Information
CAS No.: 139404-48-1
Name: Tiotropium bromide hydrate
Molecular Structure:
Molecular Structure of 139404-48-1 (Tiotropium bromide hydrate)
Formula: C19H22BrNO4S2.xH2O
Molecular Weight: 490.43200
Synonyms: 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, hydrate, (1a,2b,4b,5a,7b)- (9CI);
EINECS: 690-508-4
Density:
Melting Point: 218-220oC
Boiling Point:
Flash Point:
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 124.77000
LogP: -0.75580
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Chemistry

Molecule structure of Tiotropium bromide (CAS NO.139404-48-1):

Molecular Weight of Tiotropium bromide (CAS NO.139404-48-1): 472.41628 g/mol
Molecular Formula: C19H22BrNO4S2
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Exact Mass: 471.017362
MonoIsotopic Mass: 471.017362
Topological Polar Surface Area: 59.1
Heavy Atom Count: 27
Complexity: 564
Defined Atom StereoCenter Count: 4 
Canonical SMILES: C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
Isomeric SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]
InChI: InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11,12-,13+,16+,17-;
InChIKey of Tiotropium bromide (CAS NO.139404-48-1): DQHNAVOVODVIMG-CJTHRXGHSA-M

Specification

 Tiotropium bromide (CAS NO.139404-48-1) is also named as 6beta,7beta-Epoxy-3beta-hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide, di-2-thienylglycolate ; 3-Oxa-9-azoniatricyclo(3.3.1.02,4)nonane, 7-((hydroxydi-2-
thienylacetyl)oxy)-9,9-dimethyl-, bromide, hydrate, (1alpha,2beta,4beta,5alpha,7beta)- .