Marvin  10260717062D          

 19 19  0  0  0  0            999 V2000
   -3.3750    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -0.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316    1.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    0.1812    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    0.1973   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1  17   1
M  END
> <ID>
CHEBI:46937

> <NAME>
QX-314

> <STAR>
3

> <IUPAC_NAME>
2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium

> <FORMULA>
C16H27N2O

> <MASS>
263.39846

> <MONOISOTOPIC_MASS>
263.21179

> <CHARGE>
1

> <SMILES>
CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C

> <INCHI>
InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1

> <INCHIKEY>
PYEBKOFMWAMBFV-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
3909550

> <CAS_REGISTRY_NUMBER>
21306-56-9

> <CHEMIDPLUS>
21306-56-9

> <LINCS_ACCESSION>
LSM-3262

$$$$