22659
  -OEChem-04262406472D

 62 61  0     0  0  0  0  0  0999 V2000
   11.7341    8.0785    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.7331    9.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   13.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   14.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   13.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   14.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   14.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   15.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   15.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   16.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    4.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    4.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    8.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    7.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8112    9.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097   10.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   11.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   10.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5432   12.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   13.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   14.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   14.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   15.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   15.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   16.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 55  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  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 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  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
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  2  0  0  0  0
 24 59  1  0  0  0  0
 25 27  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
22659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQAAAACADhkgY+iJPMFACoADH3XACCgCAxAiAI2KG4ZJgKYPLAkbGXIAhklgDYyAeYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid 2-[[1-oxo-2-(1-pyridin-1-iumyl)ethyl]amino]ethyl ester;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate;chloride

> <PUBCHEM_IUPAC_NAME>
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-pyridin-1-ium-1-ylethanoylamino)ethyl dodecanoate;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl ester;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34N2O3.ClH/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23;/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
HPKFFZSXDWPVLX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
398.2336207

> <PUBCHEM_MOLECULAR_FORMULA>
C21H35ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.2336207

> <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>
23  25  8
24  26  8
25  27  8
26  27  8
6  23  8
6  24  8

$$$$