34055
  -OEChem-05072406382D

 49 50  0     1  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
34055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAAAAAADSjBGAQyAIMAAACAAiBCAAACAAAgAAAIiAAIAIgIICKAkRCEIAAggACIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl-dimethyl-(1-methyl-3,3-diphenyl-propyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
4,4-diphenylbutan-2-yl-ethyl-dimethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,4-diphenylbutan-2-yl-ethyl-dimethylazanium

> <PUBCHEM_IUPAC_NAME>
4,4-diphenylbutan-2-yl-ethyl-dimethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4-diphenylbutan-2-yl-ethyl-dimethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-dimethyl-(1-methyl-3,3-diphenyl-propyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
JEJBJBKVPOWOQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
282.222174897

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N+

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.222174897

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  13  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  20  8
19  21  8
2  8  3

$$$$