Home >> Chemicals Listing >> hot product list by 1  

1-Azoniabicyclo[2.2.2]octane,3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide (1:1),(3R)- (320345-99-1)

Identification
Name:1-Azoniabicyclo[2.2.2]octane,3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide (1:1),(3R)-
Synonyms:1-Azoniabicyclo[2.2.2]octane,3-[(hydroxydi-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide, (3R)- (9CI);(3R)-(2-Hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octanebromide;Aclidinium bromide;LAS 34273;LAS-W 330;
CAS:320345-99-1
Molecular Formula: C26H30NO4S2.Br
Molecular Weight: 564.55
InChI: InChI=1/C13H9N.BrH/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;/h1-9H;1H
Molecular Structure: (C26H30NO4S2.Br) 1-Azoniabicyclo[2.2.2]octane,3-[(hydroxydi-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide, (3R)-...
Properties
Specification:

The cas register number of Aclidinium bromide is 320345-99-1. It also can be called as 1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydi-2-thienylacetyl)oxy)-1-(3-phenoxypropyl)-, bromide, (3R)- and the Systematic name about this chemical is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Physical properties about Aclidinium bromide are: (1)H-Bond Donor: 1; (2)H-Bond Accepto:r 5; (3)Rotatable Bond Count: 10; (4)Exact Mas:s 563.079962; (5)MonoIsotopic Mas:s 563.079962; (6)Topological Polar Surface Area: 112; (7)Heavy Atom Count: 34; (8)Formal Charge: 0; (9)Complexity: 647; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 1; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 0; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2.

People can use the following data to convert to the molecule structure.
1.SMILES: C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-]
2.Isomeric SMILES: C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.
[Br-]
3.InChI: InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,
23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1
4.InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M.

Safety Data
 

Other Product