20280
  -OEChem-05241319412D

 62 61  0     0  0  0  0  0  0999 V2000
   18.4545    0.8170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195   -0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8933   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8933    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0464    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8195    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
20280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQCCAPAAAAIAAGQGAAAAAAAAAAAAIGIAAACABIAwCAEAAAAFgCQAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(dodecanoylamino)propyl-dimethyl-ammonio]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[dimethyl-[3-(1-oxododecylamino)propyl]ammonio]acetate

> <PUBCHEM_IUPAC_NAME>
2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MRUAUOIMASANKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
342.288243

> <PUBCHEM_MOLECULAR_FORMULA>
C19H38N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.51662

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.288243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$