Marvin  08291216162D          

 20 21  0  0  0  0            999 V2000
    8.9446   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446  -10.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301   -9.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2301  -10.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5156  -10.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -9.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -8.4488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5157   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157   -8.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -6.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   -7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   -8.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -9.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591  -10.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591  -11.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3735  -10.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880  -10.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8025  -10.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170  -10.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  8 14  1  0  0  0  0
 13  8  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   8   1
M  END
> <ID>
CHEBI:67216

> <NAME>
1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium

> <DEFINITION>
Benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43555

> <SYNONYM>
N-(2-hydroxyethyl)-4-[(N-methylpiperidinio)methyl]benzamide; N-((4'-((hydroxyethyl)carbamido)phenyl)methyl)-N-methylpiperidinium; 1-(4-{[(2-hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium

> <IUPAC_NAME>
1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium

> <FORMULA>
C16H25N2O2

> <MASS>
277.38190

> <MONOISOTOPIC_MASS>
277.19105

> <CHARGE>
1

> <SMILES>
C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO

> <INCHI>
InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1

> <INCHIKEY>
ICCNPEHLFRGOTO-UHFFFAOYSA-O

> <PDB_ACCESSION>
1UWG

> <PDBECHEM_ACCESSION>
KHA

> <PUBMED_CITATION>
14988504

$$$$