1 2D Structure

2D Structure

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 Formula	C₁₆H₂₆NO₄S+
Molecular Weight	328.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	328.15825448 g/mol
Monoisotopic Mass	328.15825448 g/mol
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	22
Formal Charge	1
Complexity	307
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	1

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