56642942
  -OEChem-04232420052D

 36 37  0     0  0  0  0  0  0999 V2000
    4.9112    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.2774    4.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2774    3.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6174    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8610    4.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219    4.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    7.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    7.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAgAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgBwAAAHgAYAAAADATBmgc+jpNuFACoAjF3VACSiCA1IiAa2CE+7NgdJvrE9ZukMapkyBHO6ceYwRAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-1-methyl-pyridin-1-ium-3-carboxamide;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-3-pyridin-1-iumcarboxamide;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylpyridin-1-ium-3-carboxamide;iodide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylpyridin-1-ium-3-carboxamide;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-methyl-pyridin-1-ium-3-carboxamide;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-N-[(E)-piperonylideneamino]pyridin-1-ium-3-carboxamide;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3.HI/c1-18-6-2-3-12(9-18)15(19)17-16-8-11-4-5-13-14(7-11)21-10-20-13;/h2-9H,10H2,1H3;1H/b16-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
MHRLVUOUDLEEFT-OHGISNTKSA-N

> <PUBCHEM_EXACT_MASS>
411.00799

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14IN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=CC=CC(=C1)C(=O)NN=CC2=CC3=C(C=C2)OCO3.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=CC=CC(=C1)C(=O)N/N=C/C2=CC3=C(C=C2)OCO3.[I-]

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.00799

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
12  13  8
15  16  8
15  17  8
17  20  8
19  20  8
5  16  8
5  19  8
8  11  8
8  9  8
9  12  8

$$$$