Please login to be able to add spectra, identifiers, links and publications.
Inherent Properties, Identifiers and References
ChemSpider ID: 10482095
Empirical Formula: C19H22BrNO4S2
Molecular Weight: 472.4163
Nominal Mass: 471 Da
Average Mass: 472.4163 Da
Monoisotopic Mass: 471.017353 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: [Br-].O=C(O[C@H]1C[C@@H]2[N+](C)(C)[C@H](C1)[C@H]3O[C@@H]23)C(O)(​c4cccs4)c5cccs5
InChI: InChI=1/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)2​3-18(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: DQHNAVOVODVIMG-GJOYKMHDBS
Associated Data Sources and Commercial Suppliers Filter
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(1a,2b,4b​,5a,7b)-7​-[(Hydrox​ydi-2-thi​enylacety​l)oxy]-9,​9-dimethy​l-3-oxa-9​-azoniatr​icyclo[3.​3.1.0 2,4​ ]nonane ​bromide

136310-93​-5 [RN]

6b,7b-Epo​xy-3b-hyd​roxy-8-me​thyl-1aH,​5aH-tropa​nium brom​ide di-2-​thienylgl​ycolate

BA 679 BR

Spiriva H​andihaler

tiotropiu​m bromide

Spiriva [Wiki]

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: # of Rule of 5 Violations:
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 6 Polar Surface Area: 115.54 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C