Marvin  05071316532D          

 12 10  0  0  0  0            999 V2000
    9.8238   -5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528   -5.2693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1095   -5.6818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -5.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -4.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   -5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9672   -4.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   -5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238   -4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528   -4.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673   -5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320   -6.2494    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
> <ID>
CHEBI:73545

> <NAME>
acetyl-beta-methylthiocholine iodide

> <DEFINITION>
A quaternary ammonium salt that is the monoiodide salt of acetyl-?-methylthiocholine.

> <STAR>
3

> <SYNONYM>
S-acetyl-beta-methylthiocholine iodide; acetyl-b-methylthiocholine iodide; 2-Acetylthiopropyltrimethylammonium iodide

> <IUPAC_NAME>
2-(acetylsulfanyl)-N,N,N-trimethylpropan-1-aminium iodide

> <FORMULA>
C8H18INOS

> <MASS>
303.20400

> <MONOISOTOPIC_MASS>
303.01538

> <CHARGE>
0

> <SMILES>
[I-].CC(C[N+](C)(C)C)SC(C)=O

> <INCHI>
InChI=1S/C8H18NOS.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1

> <INCHIKEY>
XFWLTEMLPVNWIJ-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
1866-17-7

> <REAXYS_REGISTRY_NUMBER>
3917049

> <CHEMIDPLUS>
1866-17-7

> <PUBMED_CITATION>
23597562

$$$$