Ketcher 08251512232D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   10.1943   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3282   -5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9265   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9265   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603   -3.4054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603   -5.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925   -5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963   -5.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963   -6.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245   -5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245   -3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  9  7  2  0     0  0
 10  8  2  0     0  0
  1  9  1  0     0  0
  2 10  1  0     0  0
  2  1  1  0     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
  8  7  1  0     0  0
  6 15  1  0     0  0
 15 16  1  0     0  0
 15 17  1  0     0  0
 12 18  1  0     0  0
 11 19  1  0     0  0
M  CHG  1  10   1
M  END
> <ID>
CHEBI:87648

> <NAME>
tolonium

> <DEFINITION>
An organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a  histological dye.

> <STAR>
3

> <SYNONYM>
Tolonium ion; Tolonium cation

> <IUPAC_NAME>
3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium

> <FORMULA>
C15H16N3S

> <MASS>
270.37200

> <MONOISOTOPIC_MASS>
270.10595

> <CHARGE>
1

> <SMILES>
CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1

> <INCHI>
InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1

> <INCHIKEY>
RQNADZJRELIICT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
56109-24-1

> <REAXYS_REGISTRY_NUMBER>
3557567

> <CHEMIDPLUS>
56109-24-1

$$$$