8276
  -OEChem-05112419112D

 51 51  0     0  0  0  0  0  0999 V2000
    3.2200    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    6.0369    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    6.9860    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4030    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    7.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    5.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    5.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    6.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    6.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    7.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    8.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    7.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    5.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    5.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    8.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
8276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADgDBmAQyAINAAACIAiFSEAACAAAgAAAIiAEIAIgIIDKAlRGEIAAggACIiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-amino-4-oxo-3,3-diphenyl-butyl)-ethyl-dimethyl-ammonium;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylammonium;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium;bromide

> <PUBCHEM_IUPAC_NAME>
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-azanyl-4-oxidanylidene-3,3-diphenyl-butyl)-ethyl-dimethyl-azanium;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-4-keto-3,3-diphenyl-butyl)-ethyl-dimethyl-ammonium;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O.BrH/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3,(H-,21,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
VTAGVKVPFBOVRM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
390.13068

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.13068

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  17  8
12  16  8
12  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$