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ChemSpider ID: |
2343226
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Empirical Formula: |
C19H22BrNO4S2
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Molecular Weight: |
472.4163
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Nominal Mass: |
471
Da
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Average Mass: |
472.4163
Da
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Monoisotopic Mass: |
471.017353
Da
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Systematic Name: |
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SMILES: |
[Br-].O=C(OC3C[C@@H]1[N+](C)(C)[C@@H]([C@@H]2O[C@H]12)C3)C(O)(c4sccc4)c5sccc5
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InChI: |
InChI=1/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-;
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InChIKey: |
DQHNAVOVODVIMG-FLUDFMOEBH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BA 679 BR
BA 679BR
BA-679 BR
BA-679-BR
Spiriva
[Wiki]
Spiriva Handihaler
tiotropium
[Wiki]
tiotropium bromide
Tiotropium bromide [USAN:INN]
136310-93-5
[RN]
More...
139404-48-1
[RN]
3-Oxa-9-azoniatricyclo(3,3.1.0(2,4))nonane, 7-((hydroxydi-2-thienylacetyl)oxy)-9,9-dimethyl-, bromide, (1alpha,2beta,4beta,5alpha,7beta)-
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)-
7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide
Less...
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LogP: |
ACD/LogP:
-0.79
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.79
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ACD/LogD (pH 7.4): |
-0.78
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
8.89
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ACD/KOC (pH 7.4): |
8.93
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
104.54
Å2
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Index of Refraction: |
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Molar Refractivity: |
cm3
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Molar Volume: |
cm3
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Polarizability: |
10-24cm3
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Surface Tension: |
dyne/cm
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Density: |
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
kJ/mol
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Boiling Point: |
°C at 760 mmHg
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Vapour Pressure: |
mmHg at 25°C
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