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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 6504-57-0, Visceralgine (tn), 8pyn0uzm30, 3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol;methyl sulfate, 4-(3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl)-4-methylmorpholin-4-ium methyl sulfate, Unii-8pyn0uzm30

Molecular Formula

C₁₉H₂₇NO₆S₂

Molecular Weight

429.6 g/mol

InChI Key

JPOKDEDHVLJMIJ-UHFFFAOYSA-M

FDA UNII

8PYN0UZM30

1 2D Structure

Tiemonium Methylsulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol;methyl sulfate

2.1.2 InChI

InChI=1S/C18H24NO2S.CH4O4S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;1-5-6(2,3)4/h2-8,15,20H,9-14H2,1H3;1H3,(H,2,3,4)/q+1;/p-1

2.1.3 InChI Key

JPOKDEDHVLJMIJ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O.COS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

8PYN0UZM30

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ottimal

2.3.2 Depositor-Supplied Synonyms

1. 6504-57-0

2. Visceralgine (tn)

3. 8pyn0uzm30

4. 3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-thiophen-2-ylpropan-1-ol;methyl Sulfate

5. 4-(3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl)-4-methylmorpholin-4-ium Methyl Sulfate

6. Unii-8pyn0uzm30

7. 4-[3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl]-4-methylmorpholin-4-ium Methyl Sulfate

8. Einecs 229-386-0

9. Tiemonio Metilsolfato

10. Tiemonium Methylsulphate

11. Metilsulfato De Tiemonio

12. Methylsulfate De Tiemonium

13. 4-(3-hydroxy-3-phenyl-3-(2-thienyl)propyl)-4-methylmorpholinium, Methyl Sulfate (salt)

14. Tiemonium Methyl Sulfate

15. Schembl1308366

16. Dtxsid40983580

17. Tiemonium Mesilate [who-dd]

18. Tiemonium Methylsulphate [who-dd]

19. D08595

20. Q27270876

21. 4-(3-hydroxy-3-phenyl-3-(2-thienyl)propyl)-4-methylmorpholinium Methyl Sulphate

22. 4-(3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl)-4-methylmorpholin-4-iummethylsulfate

23. Morpholinium, 4-(3-hydroxy-3-phenyl-3-(2-thienyl)propyl)-4-methyl-, Methyl Sulfate (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇NO₆S₂
Molecular Weight	429.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	429.12797993 g/mol
Monoisotopic Mass	429.12797993 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	444
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2