3775
  -OEChem-04262409312D

 59 60  0     0  0  0  0  0  0999 V2000
    7.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
3775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADijBmAQyAINAAACIAiFSEAACAAAgAAAIiAEIAIgIIDKAlRGEIAAggACIiAcciMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-amino-4-oxo-3,3-diphenyl-butyl)-diisopropyl-methyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_NAME>
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-azanyl-4-oxidanylidene-3,3-diphenyl-butyl)-methyl-di(propan-2-yl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-4-keto-3,3-diphenyl-butyl)-diisopropyl-methyl-ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
JTPUMZTWMWIVPA-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
353.259288680

> <PUBCHEM_MOLECULAR_FORMULA>
C23H33N2O+

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

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

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

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.259288680

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  19  8
15  18  8
15  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$