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Chemistry

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Also known as: Suplatast ion, Suplatast cation, 94055-75-1, Chebi:32172, 4t0ho29o56, Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-
Molecular Formula
C16H26NO4S+
Molecular Weight
328.4  g/mol
InChI Key
DYZJXZOQQRXDLE-UHFFFAOYSA-O
FDA UNII
4T0HO29O56

Suplatast
1 2D Structure

Suplatast

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[3-[4-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
2.1.2 InChI
InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1
2.1.3 InChI Key
DYZJXZOQQRXDLE-UHFFFAOYSA-O
2.1.4 Canonical SMILES
CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O
2.2 Other Identifiers
2.2.1 UNII
4T0HO29O56
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Suplatast Ion

2. Suplatast Cation

3. 94055-75-1

4. Chebi:32172

5. 4t0ho29o56

6. Sulfonium, (3-((4-(3-ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethyl-

7. Ncgc00181000-01

8. Unii-4t0ho29o56

9. Schembl1009112

10. Chembl1180156

11. Dtxsid2045074

12. Ncgc00181000-03

13. Ab01566844_01

14. Q27892871

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 328.4 g/mol
Molecular Formula C16H26NO4S+
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass328.15825448 g/mol
Monoisotopic Mass328.15825448 g/mol
Topological Polar Surface Area68.8 Ų
Heavy Atom Count22
Formal Charge1
Complexity307
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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