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139404-48-1 molecular structure
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(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium hydrate bromide

ChemBase ID: 312757
Molecular Formular: C19H24BrNO5S2
Molecular Mass: 490.43156
Monoisotopic Mass: 489.02792687
SMILES and InChIs

SMILES:
[Br-].O.[C@@H]12[C@@H]3[C@H]([C@@H]([N+]1(C)C)C[C@@H](C2)OC(=O)C(c1cccs1)(c1cccs1)O)O3
Canonical SMILES:
O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.O.[Br-]
InChI:
InChI=1S/C19H22NO4S2.BrH.H2O/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;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;
InChIKey:
MQLXPRBEAHBZTK-SEINRUQRSA-M

Cite this record

CBID:312757 http://www.chembase.cn/molecule-312757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium hydrate bromide
IUPAC Traditional name
(1R,2R,4S,5S,7R)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium hydrate bromide
Synonyms
Tiotropium Bromide hydrate
CAS Number
139404-48-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2547 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.351076  H Acceptors
H Donor LogD (pH = 5.5) -1.7571676 
LogD (pH = 7.4) -1.7481594  Log P -1.7572837 
Molar Refractivity 109.182 cm3 Polarizability 38.91962 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
AChR expand Show data source
Salt Data
Hydrate expand Show data source

DETAILS

DETAILS

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