70702448
  -OEChem-05102416512D

 53 53  0     0  0  0  0  0  0999 V2000
    8.2700    6.2685    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   12.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    9.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    8.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   10.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   11.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    8.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    9.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   11.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   10.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    8.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    7.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   11.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   12.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   13.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   11.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADAThmgY+jpMMFACoAjj3zACCiCA1IiAI2CE+7NgNJvrEtZuGO6rmwBHK6cea3RLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-2-methoxy-phenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-formyl-2-methoxyphenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_NAME>
(4-formyl-2-methoxyphenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methanoyl-2-methoxy-phenyl) 1-heptylpyridin-1-ium-3-carboxylate;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-heptylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26NO4.ClH/c1-3-4-5-6-7-12-22-13-8-9-18(15-22)21(24)26-19-11-10-17(16-23)14-20(19)25-2;/h8-11,13-16H,3-7,12H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GTBJHEXARGZXCI-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
391.1550360

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.1550360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  16  8
15  17  8
16  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
6  14  8
6  15  8

$$$$