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Chemistry

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Also known as: 1628106-94-4, Sofpironium (bromide), Bbi-4000, Sofpironium bromide [usan], 7b2y1932xu, (3r)-3-((r)-2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium bromide
Molecular Formula
C22H32BrNO5
Molecular Weight
470.4  g/mol
InChI Key
FIAFMTCUJCWADZ-JOFREBOKSA-M
FDA UNII
7B2Y1932XU

Sofpironium Bromide
1 2D Structure

Sofpironium Bromide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide
2.1.2 InChI
InChI=1S/C22H32NO5.BrH/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t19-,22+,23?;/m1./s1
2.1.3 InChI Key
FIAFMTCUJCWADZ-JOFREBOKSA-M
2.1.4 Canonical SMILES
CCOC(=O)C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
2.1.5 Isomeric SMILES
CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
2.2 Other Identifiers
2.2.1 UNII
7B2Y1932XU
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1628106-94-4

2. Sofpironium (bromide)

3. Bbi-4000

4. Sofpironium Bromide [usan]

5. 7b2y1932xu

6. (3r)-3-((r)-2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium Bromide

7. Pyrrolidinium, 3-(((2r)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, Bromide (1:1), (3r)-

8. Starbld0007908

9. Unii-7b2y1932xu

10. Chembl3707223

11. Schembl20995843

12. Sofpironium Bromide [inn]

13. Sofpironium Bromide [jan]

14. Ex-a5238

15. Sofpironium Bromide [who-dd]

16. Sofpironium Bromide (jan/usan/inn)

17. Hy-109013

18. Cs-0030511

19. D10989

20. Q27268000

21. 1-ambo-(3r)-3-(((r)-(cyclopentyl)hydroxy(phenyl) Acetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidinium Bromide Anticholinergic

2.4 Create Date
2014-12-31
3 Chemical and Physical Properties
Molecular Weight 470.4 g/mol
Molecular Formula C22H32BrNO5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass469.14639 g/mol
Monoisotopic Mass469.14639 g/mol
Topological Polar Surface Area72.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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